(2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid

C20H20N6O4 — CID 22813539

IUPAC(2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid
SMILESCc1ccccc1Nc1ncc(NC(=O)N[C@H](Nc2ccccc2)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C20H20N6O4/c1-12-7-5-6-10-14(12)23-19-21-11-15(17(27)26-19)24-20(30)25-16(18(28)29)22-13-8-3-2-4-9-13/h2-11,16,22H,1H3,(H,28,29)(H2,24,25,30)(H2,21,23,26,27)/t16-/m0/s1
InChIKeyQQYSNKUWLAWQRQ-INIZCTEOSA-N
MW408.42 g/mol
LogP2.47
Rot. Bonds7

About (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid

(2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid (PubChem CID 22813539) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid
PubChem CID22813539
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid
SMILESCc1ccccc1Nc1ncc(NC(=O)N[C@H](Nc2ccccc2)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C20H20N6O4/c1-12-7-5-6-10-14(12)23-19-21-11-15(17(27)26-19)24-20(30)25-16(18(28)29)22-13-8-3-2-4-9-13/h2-11,16,22H,1H3,(H,28,29)(H2,24,25,30)(H2,21,23,26,27)/t16-/m0/s1
InChIKeyQQYSNKUWLAWQRQ-INIZCTEOSA-N
XLogP2.47
TPSA148.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid?
The IUPAC name of (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid (CID 22813539) is (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid.
What is the SMILES notation for (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid?
The canonical SMILES for (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid is Cc1ccccc1Nc1ncc(NC(=O)N[C@H](Nc2ccccc2)C(=O)O)c(=O)[nH]1.
What is the InChIKey of (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid?
The InChIKey is QQYSNKUWLAWQRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-12-7-5-6-10-14(12)23-19-21-11-15(17(27)26-19)24-20(30)25-16(18(28)29)22-13-8-3-2-4-9-13/h2-11,16,22H,1H3,(H,28,29)(H2,24,25,30)(H2,21,23,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid?
(2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid has a molecular weight of 408.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-2-[[2-(2-methylanilino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetic acid is sourced from PubChem (CID 22813539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).