2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid

C20H19N5O3 — CID 24871491

IUPAC2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCc1cccc(Nc2nc(Nc3ccc(CC(=O)O)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
InChIKeyPAIQRYUOBBCBSE-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.00
Rot. Bonds7

About 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid

2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid (PubChem CID 24871491) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid
PubChem CID24871491
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCc1cccc(Nc2nc(Nc3ccc(CC(=O)O)cc3)ncc2C(N)=O)c1
InChIInChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
InChIKeyPAIQRYUOBBCBSE-UHFFFAOYSA-N
XLogP3.00
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid (CID 24871491) is 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid is Cc1cccc(Nc2nc(Nc3ccc(CC(=O)O)cc3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The InChIKey is PAIQRYUOBBCBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25).
What are the key properties of 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid has a molecular weight of 377.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 24871491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).