4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine

C14H14Cl2N4 — CID 3584449

IUPAC4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
SMILESNc1nc2c(c(-c3cccc(Cl)c3Cl)n1)CCCCN2
InChIInChI=1S/C14H14Cl2N4/c15-10-6-3-5-8(11(10)16)12-9-4-1-2-7-18-13(9)20-14(17)19-12/h3,5-6H,1-2,4,7H2,(H3,17,18,19,20)
InChIKeyMCDJSXBNNWNLNJ-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.78
Rot. Bonds1

About 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine

4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine (PubChem CID 3584449) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
PubChem CID3584449
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
SMILESNc1nc2c(c(-c3cccc(Cl)c3Cl)n1)CCCCN2
InChIInChI=1S/C14H14Cl2N4/c15-10-6-3-5-8(11(10)16)12-9-4-1-2-7-18-13(9)20-14(17)19-12/h3,5-6H,1-2,4,7H2,(H3,17,18,19,20)
InChIKeyMCDJSXBNNWNLNJ-UHFFFAOYSA-N
XLogP3.78
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The IUPAC name of 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine (CID 3584449) is 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The canonical SMILES for 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine is Nc1nc2c(c(-c3cccc(Cl)c3Cl)n1)CCCCN2.
What is the InChIKey of 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
The InChIKey is MCDJSXBNNWNLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c15-10-6-3-5-8(11(10)16)12-9-4-1-2-7-18-13(9)20-14(17)19-12/h3,5-6H,1-2,4,7H2,(H3,17,18,19,20).
What are the key properties of 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine?
4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine has a molecular weight of 309.20 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine is sourced from PubChem (CID 3584449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).