4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C20H27N5O — CID 56896743

IUPAC4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(NCc3ccccc3)n1)CCN(C(=O)NC(C)C)CC2
InChIInChI=1S/C20H27N5O/c1-14(2)22-20(26)25-11-9-17-18(10-12-25)23-15(3)24-19(17)21-13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyPFIQSWPXICBIEL-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.92
Rot. Bonds4

About 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 56896743) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID56896743
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(NCc3ccccc3)n1)CCN(C(=O)NC(C)C)CC2
InChIInChI=1S/C20H27N5O/c1-14(2)22-20(26)25-11-9-17-18(10-12-25)23-15(3)24-19(17)21-13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyPFIQSWPXICBIEL-UHFFFAOYSA-N
XLogP2.92
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 56896743) is 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1nc2c(c(NCc3ccccc3)n1)CCN(C(=O)NC(C)C)CC2.
What is the InChIKey of 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is PFIQSWPXICBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14(2)22-20(26)25-11-9-17-18(10-12-25)23-15(3)24-19(17)21-13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,22,26)(H,21,23,24).
What are the key properties of 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 56896743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).