4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C19H27N7 — CID 56894378

IUPAC4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESc1c[nH]c(CN2CCc3nc(NC4CC4)nc(NC4CCC4)c3CC2)n1
InChIInChI=1S/C19H27N7/c1-2-13(3-1)22-18-15-6-10-26(12-17-20-8-9-21-17)11-7-16(15)24-19(25-18)23-14-4-5-14/h8-9,13-14H,1-7,10-12H2,(H,20,21)(H2,22,23,24,25)
InChIKeyDSZHBAHHKLFYFT-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.34
Rot. Bonds6

About 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56894378) has the molecular formula C19H27N7 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56894378
Molecular FormulaC19H27N7
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESc1c[nH]c(CN2CCc3nc(NC4CC4)nc(NC4CCC4)c3CC2)n1
InChIInChI=1S/C19H27N7/c1-2-13(3-1)22-18-15-6-10-26(12-17-20-8-9-21-17)11-7-16(15)24-19(25-18)23-14-4-5-14/h8-9,13-14H,1-7,10-12H2,(H,20,21)(H2,22,23,24,25)
InChIKeyDSZHBAHHKLFYFT-UHFFFAOYSA-N
XLogP2.34
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

4-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]amino]-2-phenyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389451
7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 70709500
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid
CID 171321750
6-(1H-imidazol-2-ylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861014
4-(2-chlorophenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine
CID 56902522
4-tert-butyl-1-(1H-imidazol-2-ylmethyl)azepane
CID 131906720
6-(1H-imidazol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908663
1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
CID 72887253
N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
CID 110126858
N-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746206
N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696661

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 56894378) is 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is c1c[nH]c(CN2CCc3nc(NC4CC4)nc(NC4CCC4)c3CC2)n1.
What is the InChIKey of 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is DSZHBAHHKLFYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7/c1-2-13(3-1)22-18-15-6-10-26(12-17-20-8-9-21-17)11-7-16(15)24-19(25-18)23-14-4-5-14/h8-9,13-14H,1-7,10-12H2,(H,20,21)(H2,22,23,24,25).
What are the key properties of 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 353.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56894378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).