2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C25H28N4O5 — CID 46908748

IUPAC2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCOCc1nc(Cc2ccc(NC(=O)OCc3ccccc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C25H28N4O5/c1-29(2)24-20(14-23(30)31)21(16-33-3)27-22(28-24)13-17-9-11-19(12-10-17)26-25(32)34-15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyFONQXXULXYINTP-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.66
Rot. Bonds10

About 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 46908748) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID46908748
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCOCc1nc(Cc2ccc(NC(=O)OCc3ccccc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C25H28N4O5/c1-29(2)24-20(14-23(30)31)21(16-33-3)27-22(28-24)13-17-9-11-19(12-10-17)26-25(32)34-15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyFONQXXULXYINTP-UHFFFAOYSA-N
XLogP3.66
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 68644705
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
3-[4-chloro-6-(dimethylamino)-2-[[4-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
CID 90854840
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
2-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107338260
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
[4-(1H-imidazol-5-ylmethyl)phenyl]methyl N-phenylcarbamate
CID 23368213
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-[2-(2,2-dimethylpropanoylamino)-2-oxoethyl]phenyl]carbamate
CID 67901820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 46908748) is 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is COCc1nc(Cc2ccc(NC(=O)OCc3ccccc3)cc2)nc(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is FONQXXULXYINTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-29(2)24-20(14-23(30)31)21(16-33-3)27-22(28-24)13-17-9-11-19(12-10-17)26-25(32)34-15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,26,32)(H,30,31).
What are the key properties of 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 464.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 46908748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).