N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C14H15BrN4 — CID 117102186

IUPACN-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2CCNCC3)c1
InChIInChI=1S/C14H15BrN4/c15-10-2-1-3-11(8-10)19-14-12-4-6-16-7-5-13(12)17-9-18-14/h1-3,8-9,16H,4-7H2,(H,17,18,19)
InChIKeyBXRCIUNKWNQGII-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.67
Rot. Bonds2

About N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117102186) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117102186
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC NameN-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2CCNCC3)c1
InChIInChI=1S/C14H15BrN4/c15-10-2-1-3-11(8-10)19-14-12-4-6-16-7-5-13(12)17-9-18-14/h1-3,8-9,16H,4-7H2,(H,17,18,19)
InChIKeyBXRCIUNKWNQGII-UHFFFAOYSA-N
XLogP2.67
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102184
3-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)phenol
CID 117101697
2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965856
6-N-(3-bromophenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 70209213
2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102232
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746
N-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)-1,3-benzoxazol-6-amine
CID 115144765
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-(3-bromophenyl)-6-chloro-5-ethylpyrimidin-4-amine
CID 63735452
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138641
4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162651148

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117102186) is N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Brc1cccc(Nc2ncnc3c2CCNCC3)c1.
What is the InChIKey of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is BXRCIUNKWNQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c15-10-2-1-3-11(8-10)19-14-12-4-6-16-7-5-13(12)17-9-18-14/h1-3,8-9,16H,4-7H2,(H,17,18,19).
What are the key properties of N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 319.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).