4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one

C21H24ClN5O — CID 137314954

IUPAC4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
SMILESCN(C)C(CNc1nc(Cc2cccnc2Cl)cc(=O)[nH]1)Cc1ccccc1
InChIInChI=1S/C21H24ClN5O/c1-27(2)18(11-15-7-4-3-5-8-15)14-24-21-25-17(13-19(28)26-21)12-16-9-6-10-23-20(16)22/h3-10,13,18H,11-12,14H2,1-2H3,(H2,24,25,26,28)
InChIKeyXFRBBQXZXOXTGX-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.99
Rot. Bonds8

About 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one

4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one (PubChem CID 137314954) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
PubChem CID137314954
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
SMILESCN(C)C(CNc1nc(Cc2cccnc2Cl)cc(=O)[nH]1)Cc1ccccc1
InChIInChI=1S/C21H24ClN5O/c1-27(2)18(11-15-7-4-3-5-8-15)14-24-21-25-17(13-19(28)26-21)12-16-9-6-10-23-20(16)22/h3-10,13,18H,11-12,14H2,1-2H3,(H2,24,25,26,28)
InChIKeyXFRBBQXZXOXTGX-UHFFFAOYSA-N
XLogP2.99
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
CID 146512786
2-[[(2R)-2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 146512789
4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one
CID 137314964
2-[[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 146513122
2-[[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 137314963
3-benzyl-2-chloropyridine
CID 22768075
5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55833945
2,6-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
CID 86918031
4-[(tert-butylamino)methyl]-2-(3-chloro-2-pyridinyl)-1H-pyrimidin-6-one
CID 136847819
2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
CID 51111727
4-benzyl-2-[3-(4-hydroxyphenyl)propylamino]-1H-pyrimidin-6-one
CID 142400663
2-[(2-chlorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 135764107

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one (CID 137314954) is 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one is CN(C)C(CNc1nc(Cc2cccnc2Cl)cc(=O)[nH]1)Cc1ccccc1.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one?
The InChIKey is XFRBBQXZXOXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-27(2)18(11-15-7-4-3-5-8-15)14-24-21-25-17(13-19(28)26-21)12-16-9-6-10-23-20(16)22/h3-10,13,18H,11-12,14H2,1-2H3,(H2,24,25,26,28).
What are the key properties of 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one?
4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one has a molecular weight of 397.91 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137314954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).