(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C21H20N4O — CID 97462065

IUPAC(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3ncnc(-c4cccnc4)c3CC2)cc1
InChIInChI=1S/C21H20N4O/c1-15-4-6-16(7-5-15)21(26)25-11-8-18-19(9-12-25)23-14-24-20(18)17-3-2-10-22-13-17/h2-7,10,13-14H,8-9,11-12H2,1H3
InChIKeyXGXTVSXWEIDOBS-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.09
Rot. Bonds2

About (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 97462065) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID97462065
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3ncnc(-c4cccnc4)c3CC2)cc1
InChIInChI=1S/C21H20N4O/c1-15-4-6-16(7-5-15)21(26)25-11-8-18-19(9-12-25)23-14-24-20(18)17-3-2-10-22-13-17/h2-7,10,13-14H,8-9,11-12H2,1H3
InChIKeyXGXTVSXWEIDOBS-UHFFFAOYSA-N
XLogP3.09
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 97462065) is (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is Cc1ccc(C(=O)N2CCc3ncnc(-c4cccnc4)c3CC2)cc1.
What is the InChIKey of (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is XGXTVSXWEIDOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-15-4-6-16(7-5-15)21(26)25-11-8-18-19(9-12-25)23-14-24-20(18)17-3-2-10-22-13-17/h2-7,10,13-14H,8-9,11-12H2,1H3.
What are the key properties of (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 344.42 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 97462065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).