2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one

C29H32N4O2 — CID 137314948

IUPAC2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESC=CCN(C[C@H](Cc1ccc(O)cc1)N(C)C)c1nc(Cc2ccc3ccccc3c2)cc(=O)[nH]1
InChIInChI=1S/C29H32N4O2/c1-4-15-33(20-26(32(2)3)18-21-10-13-27(34)14-11-21)29-30-25(19-28(35)31-29)17-22-9-12-23-7-5-6-8-24(23)16-22/h4-14,16,19,26,34H,1,15,17-18,20H2,2-3H3,(H,30,31,35)/t26-/m0/s1
InChIKeyMJMCUXFVGFGUOI-SANMLTNESA-N
MW468.60 g/mol
LogP4.38
Rot. Bonds10

About 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one

2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 137314948) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID137314948
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESC=CCN(C[C@H](Cc1ccc(O)cc1)N(C)C)c1nc(Cc2ccc3ccccc3c2)cc(=O)[nH]1
InChIInChI=1S/C29H32N4O2/c1-4-15-33(20-26(32(2)3)18-21-10-13-27(34)14-11-21)29-30-25(19-28(35)31-29)17-22-9-12-23-7-5-6-8-24(23)16-22/h4-14,16,19,26,34H,1,15,17-18,20H2,2-3H3,(H,30,31,35)/t26-/m0/s1
InChIKeyMJMCUXFVGFGUOI-SANMLTNESA-N
XLogP4.38
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one
CID 137315007
2-[[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 137314963
2-[[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 146513122
2-[[(2R)-2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 146512789
4-benzyl-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
CID 146512786
ethane;4-(1-naphthalen-2-ylpropan-2-ylamino)phenol
CID 145300140
4-benzyl-2-[3-(4-hydroxyphenyl)propylamino]-1H-pyrimidin-6-one
CID 142400663
N-methyl-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 54874632
4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
CID 137314954
3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea
CID 135214165
(2R)-N,N-dimethyl-1-phenylpent-4-en-2-amine
CID 129395248
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one (CID 137314948) is 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one is C=CCN(C[C@H](Cc1ccc(O)cc1)N(C)C)c1nc(Cc2ccc3ccccc3c2)cc(=O)[nH]1.
What is the InChIKey of 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is MJMCUXFVGFGUOI-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-15-33(20-26(32(2)3)18-21-10-13-27(34)14-11-21)29-30-25(19-28(35)31-29)17-22-9-12-23-7-5-6-8-24(23)16-22/h4-14,16,19,26,34H,1,15,17-18,20H2,2-3H3,(H,30,31,35)/t26-/m0/s1.
What are the key properties of 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one?
2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 468.60 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-prop-2-enylamino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137314948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).