N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine

C14H19F3N4O3 — CID 171558704

IUPACN-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C14H19F3N4O3/c1-13(2)23-10-7(6-22-8(5-18)11(10)24-13)20-9-3-4-19-12(21-9)14(15,16)17/h3-4,7-8,10-11H,5-6,18H2,1-2H3,(H,19,20,21)/t7-,8+,10+,11-/m0/s1
InChIKeyAACMAFLGSAFMHG-URPMGSGRSA-N
MW348.33 g/mol
LogP1.15
Rot. Bonds3

About N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 171558704) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID171558704
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC NameN-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CN
InChIInChI=1S/C14H19F3N4O3/c1-13(2)23-10-7(6-22-8(5-18)11(10)24-13)20-9-3-4-19-12(21-9)14(15,16)17/h3-4,7-8,10-11H,5-6,18H2,1-2H3,(H,19,20,21)/t7-,8+,10+,11-/m0/s1
InChIKeyAACMAFLGSAFMHG-URPMGSGRSA-N
XLogP1.15
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-amine
CID 75494319
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 171399942
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(1-pyrimidin-2-ylethylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556948
2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171557786
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(pyrimidin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558422
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558486
(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171558573
N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 171558819
N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 178008607
(2R,3R,4R,5S)-2-ethynyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 178510444
4-[(3S,4R)-3-[(5,5-difluorooxepan-4-yl)amino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 154795425

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 171558704) is N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CN.
What is the InChIKey of N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is AACMAFLGSAFMHG-URPMGSGRSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-13(2)23-10-7(6-22-8(5-18)11(10)24-13)20-9-3-4-19-12(21-9)14(15,16)17/h3-4,7-8,10-11H,5-6,18H2,1-2H3,(H,19,20,21)/t7-,8+,10+,11-/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 348.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 171558704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).