2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C24H20ClN5O3 — CID 142959753

IUPAC2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCNc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C24H20ClN5O3/c1-26-23-17(13-21(31)32)22(25)29-20(30-23)12-14-6-9-16(10-7-14)27-24(33)19-11-8-15-4-2-3-5-18(15)28-19/h2-11H,12-13H2,1H3,(H,27,33)(H,31,32)(H,26,29,30)
InChIKeyBZMAMBWPIRFRJJ-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.19
Rot. Bonds7

About 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 142959753) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID142959753
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCNc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C24H20ClN5O3/c1-26-23-17(13-21(31)32)22(25)29-20(30-23)12-14-6-9-16(10-7-14)27-24(33)19-11-8-15-4-2-3-5-18(15)28-19/h2-11H,12-13H2,1H3,(H,27,33)(H,31,32)(H,26,29,30)
InChIKeyBZMAMBWPIRFRJJ-UHFFFAOYSA-N
XLogP4.19
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077668
4-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyric acid
CID 44264656
CRTh2 antagonist 2
CID 9826188
4-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25025707
2-{4-[(2,4-Diamino-7-phenyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077670
2-{4-[(2,4-Diamino-5-methyl-7-phenyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077674
2-{4-[(2,4-Diamino-7-methyl-5-phenyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077676
3-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25026107
US10138212, Example 79
CID 122485241
2-[2-[[2-[3-(Aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid
CID 139561169
3-[[2-[[2-(4-Methylphenyl)quinazolin-4-yl]amino]acetyl]amino]benzoic acid
CID 49852946
N-[4-({4-[(4-fluorobenzoyl)amino]benzyl}amino)quinazolin-2-yl]glycine
CID 68941045

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 142959753) is 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CNc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is BZMAMBWPIRFRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-26-23-17(13-21(31)32)22(25)29-20(30-23)12-14-6-9-16(10-7-14)27-24(33)19-11-8-15-4-2-3-5-18(15)28-19/h2-11H,12-13H2,1H3,(H,27,33)(H,31,32)(H,26,29,30).
What are the key properties of 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 461.91 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(methylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 142959753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).