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

C14H14Cl2N4 — CID 117102232

IUPAC2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESClc1cccc(Nc2nc(Cl)nc3c2CCNCC3)c1
InChIInChI=1S/C14H14Cl2N4/c15-9-2-1-3-10(8-9)18-13-11-4-6-17-7-5-12(11)19-14(16)20-13/h1-3,8,17H,4-7H2,(H,18,19,20)
InChIKeyRTSCQXZCKNOTPI-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.22
Rot. Bonds2

About 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117102232) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117102232
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESClc1cccc(Nc2nc(Cl)nc3c2CCNCC3)c1
InChIInChI=1S/C14H14Cl2N4/c15-9-2-1-3-10(8-9)18-13-11-4-6-17-7-5-12(11)19-14(16)20-13/h1-3,8,17H,4-7H2,(H,18,19,20)
InChIKeyRTSCQXZCKNOTPI-UHFFFAOYSA-N
XLogP3.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

2-chloro-N-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101444
N-(3-chlorophenyl)-2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101814
N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102304
2-chloro-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102212
4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol
CID 117101998
3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol
CID 117101285
N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102186
N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102184
2-chloro-N-pyridin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115144720
2-chloro-N-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066220
4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one
CID 14547101
5-N-(3-chlorophenyl)-6-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 169155486

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117102232) is 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Clc1cccc(Nc2nc(Cl)nc3c2CCNCC3)c1.
What is the InChIKey of 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is RTSCQXZCKNOTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c15-9-2-1-3-10(8-9)18-13-11-4-6-17-7-5-12(11)19-14(16)20-13/h1-3,8,17H,4-7H2,(H,18,19,20).
What are the key properties of 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 309.20 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117102232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).