N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N6O5 — CID 155828341

IUPACN-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCO[C@@H]3C(CNc4ncccn4)CC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-12-9-21-17(22-10-12)23-7-8-24-15-13(3-4-14(15)23)11-20-16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h2,5-6,9-10,13-15H,3-4,7-8,11H2,1H3,(H,18,19,20);2*(H,6,7)/t13?,14-,15-;;/m1../s1
InChIKeyWMEOJIUZFFPBBO-AXACUEKASA-N
MW554.45 g/mol
LogP2.94
Rot. Bonds4

About N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828341) has the molecular formula C21H24F6N6O5 and a molecular weight of 554.45 g/mol. Its IUPAC name is N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828341
Molecular FormulaC21H24F6N6O5
Molecular Weight554.45 g/mol
Exact Mass554.17
IUPAC NameN-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCO[C@@H]3C(CNc4ncccn4)CC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-12-9-21-17(22-10-12)23-7-8-24-15-13(3-4-14(15)23)11-20-16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h2,5-6,9-10,13-15H,3-4,7-8,11H2,1H3,(H,18,19,20);2*(H,6,7)/t13?,14-,15-;;/m1../s1
InChIKeyWMEOJIUZFFPBBO-AXACUEKASA-N
XLogP2.94
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021673
2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166853983
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827498
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155827922
4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829038
7-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829275
N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829319
8-(5-Fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155829682
8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155832499
9-(cyclopropylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155833180

Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155828341) is N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCO[C@@H]3C(CNc4ncccn4)CC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WMEOJIUZFFPBBO-AXACUEKASA-N. The full InChI is InChI=1S/C17H22N6O.2C2HF3O2/c1-12-9-21-17(22-10-12)23-7-8-24-15-13(3-4-14(15)23)11-20-16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h2,5-6,9-10,13-15H,3-4,7-8,11H2,1H3,(H,18,19,20);2*(H,6,7)/t13?,14-,15-;;/m1../s1.
What are the key properties of N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).