1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C20H27N5O — CID 56913782

IUPAC1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(N(C)C)nc(NCCc3ccccc3)c2CC1
InChIInChI=1S/C20H27N5O/c1-15(26)25-13-10-17-18(11-14-25)22-20(24(2)3)23-19(17)21-12-9-16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,21,22,23)
InChIKeyDNQRGHRHXHRFIK-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.14
Rot. Bonds5

About 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 56913782) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID56913782
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(N(C)C)nc(NCCc3ccccc3)c2CC1
InChIInChI=1S/C20H27N5O/c1-15(26)25-13-10-17-18(11-14-25)22-20(24(2)3)23-19(17)21-12-9-16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,21,22,23)
InChIKeyDNQRGHRHXHRFIK-UHFFFAOYSA-N
XLogP2.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 56913782) is 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CC(=O)N1CCc2nc(N(C)C)nc(NCCc3ccccc3)c2CC1.
What is the InChIKey of 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is DNQRGHRHXHRFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15(26)25-13-10-17-18(11-14-25)22-20(24(2)3)23-19(17)21-12-9-16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-(2-phenylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 56913782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).