2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H29N7O — CID 95892161

IUPAC2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N[C@@H](C)c3nncn3CCCOC)n1)CCNCC2
InChIInChI=1S/C18H29N7O/c1-4-16-22-15-7-9-19-8-6-14(15)17(23-16)21-13(2)18-24-20-12-25(18)10-5-11-26-3/h12-13,19H,4-11H2,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeyISRMVXGGQRTLBJ-ZDUSSCGKSA-N
MW359.48 g/mol
LogP1.53
Rot. Bonds8

About 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95892161) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID95892161
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N[C@@H](C)c3nncn3CCCOC)n1)CCNCC2
InChIInChI=1S/C18H29N7O/c1-4-16-22-15-7-9-19-8-6-14(15)17(23-16)21-13(2)18-24-20-12-25(18)10-5-11-26-3/h12-13,19H,4-11H2,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeyISRMVXGGQRTLBJ-ZDUSSCGKSA-N
XLogP1.53
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56895806
2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56898083
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 72885362
2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95896557
N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56911793
6-ethyl-5-fluoro-N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]pyrimidin-4-amine
CID 131939242
N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 97454387
2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56896361
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide
CID 122562432
4,4-difluoro-N-[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]piperidine-1-carboxamide
CID 125436477
1-(3-methoxypropyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-amine
CID 106570013
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 131913113

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95892161) is 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(N[C@@H](C)c3nncn3CCCOC)n1)CCNCC2.
What is the InChIKey of 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is ISRMVXGGQRTLBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N7O/c1-4-16-22-15-7-9-19-8-6-14(15)17(23-16)21-13(2)18-24-20-12-25(18)10-5-11-26-3/h12-13,19H,4-11H2,1-3H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 359.48 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95892161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).