2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C22H22N4O4 — CID 68644705

IUPAC2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)Oc3ccccc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C22H22N4O4/c1-26(2)21-16(13-20(27)28)14-23-19(25-21)12-15-8-10-17(11-9-15)24-22(29)30-18-6-4-3-5-7-18/h3-11,14H,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyFVXDAVKUKVXIDB-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.37
Rot. Bonds7

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

2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 68644705) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID68644705
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)Oc3ccccc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C22H22N4O4/c1-26(2)21-16(13-20(27)28)14-23-19(25-21)12-15-8-10-17(11-9-15)24-22(29)30-18-6-4-3-5-7-18/h3-11,14H,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyFVXDAVKUKVXIDB-UHFFFAOYSA-N
XLogP3.37
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158789018
2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 46908748
2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 67108650
2-[4-[ethenyl(methyl)amino]-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 67679382
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
2-[4-(dimethylamino)-2-[[4-[(4-fluorophenyl)methoxycarbonylamino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
CID 66876262
2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid
CID 67679464
(4-phenylphenyl) N-[4-[[4-[(4-phenylphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 67179519
2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 58349358
phenyl N-[4-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 106911564
phenyl N-(4-pentylphenyl)carbamate
CID 60630597
2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
CID 66876506

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 68644705) is 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)Oc3ccccc3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is FVXDAVKUKVXIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-26(2)21-16(13-20(27)28)14-23-19(25-21)12-15-8-10-17(11-9-15)24-22(29)30-18-6-4-3-5-7-18/h3-11,14H,12-13H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 406.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[[4-(phenoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 68644705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).