4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid

C23H22ClN5O4 — CID 21080929

IUPAC4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)CC(Nc1nc(Nc3ccc(Cl)cc3)ncc1[N+](=O)[O-])C2
InChIInChI=1S/C23H22ClN5O4/c24-17-6-8-18(9-7-17)27-23-25-13-20(29(32)33)22(28-23)26-19-11-15-5-4-14(10-16(15)12-19)2-1-3-21(30)31/h4-10,13,19H,1-3,11-12H2,(H,30,31)(H2,25,26,27,28)
InChIKeyDDCUMEMCASLZJE-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.77
Rot. Bonds9

About 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid

4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid (PubChem CID 21080929) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
PubChem CID21080929
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)CC(Nc1nc(Nc3ccc(Cl)cc3)ncc1[N+](=O)[O-])C2
InChIInChI=1S/C23H22ClN5O4/c24-17-6-8-18(9-7-17)27-23-25-13-20(29(32)33)22(28-23)26-19-11-15-5-4-14(10-16(15)12-19)2-1-3-21(30)31/h4-10,13,19H,1-3,11-12H2,(H,30,31)(H2,25,26,27,28)
InChIKeyDDCUMEMCASLZJE-UHFFFAOYSA-N
XLogP4.77
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 68580617
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 90358627
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid?
The IUPAC name of 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid (CID 21080929) is 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid?
The canonical SMILES for 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid is O=C(O)CCCc1ccc2c(c1)CC(Nc1nc(Nc3ccc(Cl)cc3)ncc1[N+](=O)[O-])C2.
What is the InChIKey of 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid?
The InChIKey is DDCUMEMCASLZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c24-17-6-8-18(9-7-17)27-23-25-13-20(29(32)33)22(28-23)26-19-11-15-5-4-14(10-16(15)12-19)2-1-3-21(30)31/h4-10,13,19H,1-3,11-12H2,(H,30,31)(H2,25,26,27,28).
What are the key properties of 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid?
4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid has a molecular weight of 467.91 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid is sourced from PubChem (CID 21080929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).