(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone

C20H18ClN5O — CID 134805850

IUPAC(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCNc2cnc(Nc3ccccc3)nc2C1
InChIInChI=1S/C20H18ClN5O/c21-15-8-6-14(7-9-15)19(27)26-11-10-22-17-12-23-20(25-18(17)13-26)24-16-4-2-1-3-5-16/h1-9,12,22H,10-11,13H2,(H,23,24,25)
InChIKeyRLNVHKRPOPCNKZ-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.94
Rot. Bonds3

About (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone

(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone (PubChem CID 134805850) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone
PubChem CID134805850
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCNc2cnc(Nc3ccccc3)nc2C1
InChIInChI=1S/C20H18ClN5O/c21-15-8-6-14(7-9-15)19(27)26-11-10-22-17-12-23-20(25-18(17)13-26)24-16-4-2-1-3-5-16/h1-9,12,22H,10-11,13H2,(H,23,24,25)
InChIKeyRLNVHKRPOPCNKZ-UHFFFAOYSA-N
XLogP3.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone?
The IUPAC name of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone (CID 134805850) is (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1CCNc2cnc(Nc3ccccc3)nc2C1.
What is the InChIKey of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone?
The InChIKey is RLNVHKRPOPCNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-15-8-6-14(7-9-15)19(27)26-11-10-22-17-12-23-20(25-18(17)13-26)24-16-4-2-1-3-5-16/h1-9,12,22H,10-11,13H2,(H,23,24,25).
What are the key properties of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone?
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone has a molecular weight of 379.85 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone is sourced from PubChem (CID 134805850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).