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

C19H21N5O2 — CID 166627632

IUPAC4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C19H21N5O2/c1-2-3-10-21-17-16-15(23-19(20)24-17)9-8-14(22-16)11-12-4-6-13(7-5-12)18(25)26/h4-9H,2-3,10-11H2,1H3,(H,25,26)(H3,20,21,23,24)
InChIKeyBXSJWYHTWRVYQH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.11
Rot. Bonds7

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

4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid (PubChem CID 166627632) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid
PubChem CID166627632
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C19H21N5O2/c1-2-3-10-21-17-16-15(23-19(20)24-17)9-8-14(22-16)11-12-4-6-13(7-5-12)18(25)26/h4-9H,2-3,10-11H2,1H3,(H,25,26)(H3,20,21,23,24)
InChIKeyBXSJWYHTWRVYQH-UHFFFAOYSA-N
XLogP3.11
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.11
H-Bond Donors ≤ 53
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]benzoic acid?
The IUPAC name of 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid (CID 166627632) is 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid is CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid?
The InChIKey is BXSJWYHTWRVYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-2-3-10-21-17-16-15(23-19(20)24-17)9-8-14(22-16)11-12-4-6-13(7-5-12)18(25)26/h4-9H,2-3,10-11H2,1H3,(H,25,26)(H3,20,21,23,24).
What are the key properties of 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid?
4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 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]benzoic acid is sourced from PubChem (CID 166627632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).