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

C14H14Cl2N4 — CID 117101313

IUPAC4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESClc1ccccc1Nc1nc(Cl)c2c(n1)CCNCC2
InChIInChI=1S/C14H14Cl2N4/c15-10-3-1-2-4-12(10)19-14-18-11-6-8-17-7-5-9(11)13(16)20-14/h1-4,17H,5-8H2,(H,18,19,20)
InChIKeyWVMCLXZKPMZFKI-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.22
Rot. Bonds2

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

4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 117101313) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID117101313
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESClc1ccccc1Nc1nc(Cl)c2c(n1)CCNCC2
InChIInChI=1S/C14H14Cl2N4/c15-10-3-1-2-4-12(10)19-14-18-11-6-8-17-7-5-9(11)13(16)20-14/h1-4,17H,5-8H2,(H,18,19,20)
InChIKeyWVMCLXZKPMZFKI-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

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Related Compounds

4-chloro-N-(2-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 117101094
2-N-(2-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117101112
N-(2-chlorophenyl)-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 117100915
3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol
CID 117101285
4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine;piperidine
CID 22708768
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965778
4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine;trihydrate
CID 173416428
N-(2-fluorophenyl)-4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 117101099
N-(2-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-amine
CID 117104513
carbamodithioic acid;4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
CID 88626934
N-(2-chlorophenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 7589315
4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine;1,3,5-triazine-2,4,6-triamine
CID 87457442

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 117101313) is 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is Clc1ccccc1Nc1nc(Cl)c2c(n1)CCNCC2.
What is the InChIKey of 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is WVMCLXZKPMZFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c15-10-3-1-2-4-12(10)19-14-18-11-6-8-17-7-5-9(11)13(16)20-14/h1-4,17H,5-8H2,(H,18,19,20).
What are the key properties of 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-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 4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 117101313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).