4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

C20H32F3N5O4 — CID 155851098

IUPAC4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOCC2(CCC(CNc3cc(N(C)C)ncn3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O2.C2HF3O2/c1-14(2)23-7-8-24-12-18(11-23)6-5-15(25-18)10-19-16-9-17(22(3)4)21-13-20-16;3-2(4,5)1(6)7/h9,13-15H,5-8,10-12H2,1-4H3,(H,19,20,21);(H,6,7)
InChIKeyPHKKBTDOPXMGTG-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.25
Rot. Bonds5

About 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 155851098) has the molecular formula C20H32F3N5O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID155851098
Molecular FormulaC20H32F3N5O4
Molecular Weight463.50 g/mol
Exact Mass463.24
IUPAC Name4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOCC2(CCC(CNc3cc(N(C)C)ncn3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O2.C2HF3O2/c1-14(2)23-7-8-24-12-18(11-23)6-5-15(25-18)10-19-16-9-17(22(3)4)21-13-20-16;3-2(4,5)1(6)7/h9,13-15H,5-8,10-12H2,1-4H3,(H,19,20,21);(H,6,7)
InChIKeyPHKKBTDOPXMGTG-UHFFFAOYSA-N
XLogP2.25
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 146115713
6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155825599
4-chloro-5-methyl-N-[[(2R,5R)-7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827354
1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832915
6-N-[(5R,9S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155847485
N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155848845
6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
CID 155849503
2-[3-[(Pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid
CID 155853301
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155861097
N-(1,10-dioxa-7-azaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 171673233
2-[3-[(Pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 171688680
4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine
CID 131638704

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (CID 155851098) is 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is CC(C)N1CCOCC2(CCC(CNc3cc(N(C)C)ncn3)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is PHKKBTDOPXMGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.C2HF3O2/c1-14(2)23-7-8-24-12-18(11-23)6-5-15(25-18)10-19-16-9-17(22(3)4)21-13-20-16;3-2(4,5)1(6)7/h9,13-15H,5-8,10-12H2,1-4H3,(H,19,20,21);(H,6,7).
What are the key properties of 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 463.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-6-N-[(7-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]pyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).