1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C18H29N5O — CID 70711655

IUPAC1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NC2CCCCCC2)C1
InChIInChI=1S/C18H29N5O/c1-13(24)23-11-10-15-16(12-23)20-18(22(2)3)21-17(15)19-14-8-6-4-5-7-9-14/h14H,4-12H2,1-3H3,(H,19,20,21)
InChIKeySWZNZYRBNNXFRD-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.58
Rot. Bonds3

About 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 70711655) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID70711655
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NC2CCCCCC2)C1
InChIInChI=1S/C18H29N5O/c1-13(24)23-11-10-15-16(12-23)20-18(22(2)3)21-17(15)19-14-8-6-4-5-7-9-14/h14H,4-12H2,1-3H3,(H,19,20,21)
InChIKeySWZNZYRBNNXFRD-UHFFFAOYSA-N
XLogP2.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 70711655) is 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(N(C)C)nc2NC2CCCCCC2)C1.
What is the InChIKey of 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is SWZNZYRBNNXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-13(24)23-11-10-15-16(12-23)20-18(22(2)3)21-17(15)19-14-8-6-4-5-7-9-14/h14H,4-12H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 70711655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).