4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol

C15H19ClN4O — CID 18432494

IUPAC4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol
SMILESNc1ncc(Cc2ccc(Cl)cc2)c(NCCCCO)n1
InChIInChI=1S/C15H19ClN4O/c16-13-5-3-11(4-6-13)9-12-10-19-15(17)20-14(12)18-7-1-2-8-21/h3-6,10,21H,1-2,7-9H2,(H3,17,18,19,20)
InChIKeyLNJUCEKSDCMCTE-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.49
Rot. Bonds7

About 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol

4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 18432494) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID18432494
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol
SMILESNc1ncc(Cc2ccc(Cl)cc2)c(NCCCCO)n1
InChIInChI=1S/C15H19ClN4O/c16-13-5-3-11(4-6-13)9-12-10-19-15(17)20-14(12)18-7-1-2-8-21/h3-6,10,21H,1-2,7-9H2,(H3,17,18,19,20)
InChIKeyLNJUCEKSDCMCTE-UHFFFAOYSA-N
XLogP2.49
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.49
H-Bond Donors ≤ 53
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 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol (CID 18432494) is 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol is Nc1ncc(Cc2ccc(Cl)cc2)c(NCCCCO)n1.
What is the InChIKey of 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is LNJUCEKSDCMCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c16-13-5-3-11(4-6-13)9-12-10-19-15(17)20-14(12)18-7-1-2-8-21/h3-6,10,21H,1-2,7-9H2,(H3,17,18,19,20).
What are the key properties of 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol?
4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 306.80 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 18432494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).