4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C14H16BrN5 — CID 117102470

IUPAC4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccccc3Br)n1)CCNCC2
InChIInChI=1S/C14H16BrN5/c15-10-3-1-2-4-12(10)18-13-9-5-7-17-8-6-11(9)19-14(16)20-13/h1-4,17H,5-8H2,(H3,16,18,19,20)
InChIKeyNTORKYPTXFKPBV-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.25
Rot. Bonds2

About 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 117102470) has the molecular formula C14H16BrN5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID117102470
Molecular FormulaC14H16BrN5
Molecular Weight334.22 g/mol
Exact Mass333.06
IUPAC Name4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccccc3Br)n1)CCNCC2
InChIInChI=1S/C14H16BrN5/c15-10-3-1-2-4-12(10)18-13-9-5-7-17-8-6-11(9)19-14(16)20-13/h1-4,17H,5-8H2,(H3,16,18,19,20)
InChIKeyNTORKYPTXFKPBV-UHFFFAOYSA-N
XLogP2.25
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

4-N-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 117102472
2-methoxy-N-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102322
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034
4-N-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 134116460
4-N-thiophen-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145015
4-N-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 117101960
4-N-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117102157
4-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56892633
4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
CID 154890990
4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56915543
4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101614
4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95885220

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 117102470) is 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(Nc3ccccc3Br)n1)CCNCC2.
What is the InChIKey of 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is NTORKYPTXFKPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5/c15-10-3-1-2-4-12(10)18-13-9-5-7-17-8-6-11(9)19-14(16)20-13/h1-4,17H,5-8H2,(H3,16,18,19,20).
What are the key properties of 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 334.22 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 117102470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).