[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone

C18H23N5O — CID 71695913

IUPAC[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
SMILESCCCCNc1nc(N)nc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C18H23N5O/c1-2-3-10-20-16-14-9-11-23(12-15(14)21-18(19)22-16)17(24)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H3,19,20,21,22)
InChIKeyQXUSKBFUIAGAFK-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.47
Rot. Bonds5

About [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone

[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone (PubChem CID 71695913) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
PubChem CID71695913
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
SMILESCCCCNc1nc(N)nc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C18H23N5O/c1-2-3-10-20-16-14-9-11-23(12-15(14)21-18(19)22-16)17(24)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H3,19,20,21,22)
InChIKeyQXUSKBFUIAGAFK-UHFFFAOYSA-N
XLogP2.47
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
The IUPAC name of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone (CID 71695913) is [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone.
What is the SMILES notation for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
The canonical SMILES for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone is CCCCNc1nc(N)nc2c1CCN(C(=O)c1ccccc1)C2.
What is the InChIKey of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
The InChIKey is QXUSKBFUIAGAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-2-3-10-20-16-14-9-11-23(12-15(14)21-18(19)22-16)17(24)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H3,19,20,21,22).
What are the key properties of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone has a molecular weight of 325.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone is sourced from PubChem (CID 71695913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).