4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide

C21H26N6O — CID 166630737

IUPAC4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C21H26N6O/c1-4-5-12-23-19-18-17(25-21(22)26-19)11-10-16(24-18)13-14-6-8-15(9-7-14)20(28)27(2)3/h6-11H,4-5,12-13H2,1-3H3,(H3,22,23,25,26)
InChIKeySCIJPYVGNZUHBZ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.11
Rot. Bonds7

About 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide

4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 166630737) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide
PubChem CID166630737
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C21H26N6O/c1-4-5-12-23-19-18-17(25-21(22)26-19)11-10-16(24-18)13-14-6-8-15(9-7-14)20(28)27(2)3/h6-11H,4-5,12-13H2,1-3H3,(H3,22,23,25,26)
InChIKeySCIJPYVGNZUHBZ-UHFFFAOYSA-N
XLogP3.11
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide (CID 166630737) is 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide is CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)N(C)C)cc3)nc12.
What is the InChIKey of 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is SCIJPYVGNZUHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-4-5-12-23-19-18-17(25-21(22)26-19)11-10-16(24-18)13-14-6-8-15(9-7-14)20(28)27(2)3/h6-11H,4-5,12-13H2,1-3H3,(H3,22,23,25,26).
What are the key properties of 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide?
4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 378.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 166630737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).