4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one

C20H29N5O — CID 135612241

IUPAC4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C(\CCC)c1nc(Cc2ccc(N(CC)CC)cc2)[nH]c(=O)c1NC
InChIInChI=1S/C20H29N5O/c1-5-8-16(21)18-19(22-4)20(26)24-17(23-18)13-14-9-11-15(12-10-14)25(6-2)7-3/h9-12,21-22H,5-8,13H2,1-4H3,(H,23,24,26)/b21-16+
InChIKeyPQMNUIXZUIHLTM-LTGZKZEYSA-N
MW355.49 g/mol
LogP3.42
Rot. Bonds9

About 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one

4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one (PubChem CID 135612241) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one
PubChem CID135612241
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C(\CCC)c1nc(Cc2ccc(N(CC)CC)cc2)[nH]c(=O)c1NC
InChIInChI=1S/C20H29N5O/c1-5-8-16(21)18-19(22-4)20(26)24-17(23-18)13-14-9-11-15(12-10-14)25(6-2)7-3/h9-12,21-22H,5-8,13H2,1-4H3,(H,23,24,26)/b21-16+
InChIKeyPQMNUIXZUIHLTM-LTGZKZEYSA-N
XLogP3.42
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
CID 145129183
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 137082104
N-[4-(diethylamino)phenyl]-3,5-dioxo-2H-1,2,4-triazine-6-carboxamide
CID 110702097
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
4-[4-[[4-[4-(diethylamino)phenyl]phenyl]methyl]phenyl]-N,N-diethylaniline
CID 57112514
3-[4-(diethylamino)anilino]propanimidamide
CID 83967876
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 102404012
2-[(3,5-dimethylphenyl)methyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63613283
4-[[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 86063425
1-(2,6-dimethyl-3-pyridinyl)butan-1-imine
CID 142310807
3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 135973619

Frequently Asked Questions

What is the IUPAC name of 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one (CID 135612241) is 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one is [H]/N=C(\CCC)c1nc(Cc2ccc(N(CC)CC)cc2)[nH]c(=O)c1NC.
What is the InChIKey of 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one?
The InChIKey is PQMNUIXZUIHLTM-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-5-8-16(21)18-19(22-4)20(26)24-17(23-18)13-14-9-11-15(12-10-14)25(6-2)7-3/h9-12,21-22H,5-8,13H2,1-4H3,(H,23,24,26)/b21-16+.
What are the key properties of 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one?
4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one has a molecular weight of 355.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135612241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).