3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid

C24H27ClN4O4 — CID 90854840

IUPAC3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCN(C)c1nc(Cc2ccc(NC(O)OCc3ccccc3)cc2)nc(Cl)c1CCC(=O)O
InChIInChI=1S/C24H27ClN4O4/c1-29(2)23-19(12-13-21(30)31)22(25)27-20(28-23)14-16-8-10-18(11-9-16)26-24(32)33-15-17-6-4-3-5-7-17/h3-11,24,26,32H,12-15H2,1-2H3,(H,30,31)
InChIKeyPTJOGSXXZAJZAH-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.71
Rot. Bonds11

About 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid

3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid (PubChem CID 90854840) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
PubChem CID90854840
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCN(C)c1nc(Cc2ccc(NC(O)OCc3ccccc3)cc2)nc(Cl)c1CCC(=O)O
InChIInChI=1S/C24H27ClN4O4/c1-29(2)23-19(12-13-21(30)31)22(25)27-20(28-23)14-16-8-10-18(11-9-16)26-24(32)33-15-17-6-4-3-5-7-17/h3-11,24,26,32H,12-15H2,1-2H3,(H,30,31)
InChIKeyPTJOGSXXZAJZAH-UHFFFAOYSA-N
XLogP3.71
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 46908748
2-[2-[[4-[[(2S)-3,4,4a,8a-tetrahydro-2H-chromene-2-carbonyl]amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 89021167
2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 58349358
2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
CID 66876262
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11250253
2-hydroxy-N,N,N',N'-tetramethyl-3-phenylmethoxybutanediamide
CID 561543
[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91295768
[2-[[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl] acetate
CID 87271813
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
CID 141240021
3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 135973619
4-[(4-chlorophenyl)methoxy]pentanoic acid
CID 65127017
16-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300105

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid (CID 90854840) is 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid is CN(C)c1nc(Cc2ccc(NC(O)OCc3ccccc3)cc2)nc(Cl)c1CCC(=O)O.
What is the InChIKey of 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is PTJOGSXXZAJZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-29(2)23-19(12-13-21(30)31)22(25)27-20(28-23)14-16-8-10-18(11-9-16)26-24(32)33-15-17-6-4-3-5-7-17/h3-11,24,26,32H,12-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 470.96 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 90854840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).