1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one

C14H18FN5O — CID 121288798

IUPAC1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one
SMILESCCCCNc1nc(N)ncc1Cn1cccc(F)c1=O
InChIInChI=1S/C14H18FN5O/c1-2-3-6-17-12-10(8-18-14(16)19-12)9-20-7-4-5-11(15)13(20)21/h4-5,7-8H,2-3,6,9H2,1H3,(H3,16,17,18,19)
InChIKeyJZEOMPCVFFZWIO-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.62
Rot. Bonds6

About 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one

1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one (PubChem CID 121288798) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one.

Molecular Properties

Compound Name1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one
PubChem CID121288798
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one
SMILESCCCCNc1nc(N)ncc1Cn1cccc(F)c1=O
InChIInChI=1S/C14H18FN5O/c1-2-3-6-17-12-10(8-18-14(16)19-12)9-20-7-4-5-11(15)13(20)21/h4-5,7-8H,2-3,6,9H2,1H3,(H3,16,17,18,19)
InChIKeyJZEOMPCVFFZWIO-UHFFFAOYSA-N
XLogP1.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.62
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 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one?
The IUPAC name of 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one (CID 121288798) is 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one.
What is the SMILES notation for 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one?
The canonical SMILES for 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one is CCCCNc1nc(N)ncc1Cn1cccc(F)c1=O.
What is the InChIKey of 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one?
The InChIKey is JZEOMPCVFFZWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-2-3-6-17-12-10(8-18-14(16)19-12)9-20-7-4-5-11(15)13(20)21/h4-5,7-8H,2-3,6,9H2,1H3,(H3,16,17,18,19).
What are the key properties of 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one?
1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one has a molecular weight of 291.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one is sourced from PubChem (CID 121288798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).