2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C17H23N3O2 — CID 135612055

IUPAC2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1ccc(Nc2nc(C)c(CCO)c(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O2/c1-3-4-5-13-6-8-14(9-7-13)19-17-18-12(2)15(10-11-21)16(22)20-17/h6-9,21H,3-5,10-11H2,1-2H3,(H2,18,19,20,22)
InChIKeyTWSQIGGUDZUQQP-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.70
Rot. Bonds7

About 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135612055) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135612055
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1ccc(Nc2nc(C)c(CCO)c(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O2/c1-3-4-5-13-6-8-14(9-7-13)19-17-18-12(2)15(10-11-21)16(22)20-17/h6-9,21H,3-5,10-11H2,1-2H3,(H2,18,19,20,22)
InChIKeyTWSQIGGUDZUQQP-UHFFFAOYSA-N
XLogP2.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 135612055) is 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is CCCCc1ccc(Nc2nc(C)c(CCO)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is TWSQIGGUDZUQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-4-5-13-6-8-14(9-7-13)19-17-18-12(2)15(10-11-21)16(22)20-17/h6-9,21H,3-5,10-11H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 301.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135612055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).