4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C23H29ClN4O3 — CID 87453503

IUPAC4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1Cl)C1CN(C(=O)O)Cc2ccccc21
InChIInChI=1S/C23H29ClN4O3/c1-14(2)11-28(20(29)17-10-25-21(23(3,4)5)26-19(17)24)18-13-27(22(30)31)12-15-8-6-7-9-16(15)18/h6-10,14,18H,11-13H2,1-5H3,(H,30,31)
InChIKeyAFQQKPYDPZQCPL-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.76
Rot. Bonds4

About 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 87453503) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID87453503
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1Cl)C1CN(C(=O)O)Cc2ccccc21
InChIInChI=1S/C23H29ClN4O3/c1-14(2)11-28(20(29)17-10-25-21(23(3,4)5)26-19(17)24)18-13-27(22(30)31)12-15-8-6-7-9-16(15)18/h6-10,14,18H,11-13H2,1-5H3,(H,30,31)
InChIKeyAFQQKPYDPZQCPL-UHFFFAOYSA-N
XLogP4.76
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 87453503) is 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1Cl)C1CN(C(=O)O)Cc2ccccc21.
What is the InChIKey of 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is AFQQKPYDPZQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-14(2)11-28(20(29)17-10-25-21(23(3,4)5)26-19(17)24)18-13-27(22(30)31)12-15-8-6-7-9-16(15)18/h6-10,14,18H,11-13H2,1-5H3,(H,30,31).
What are the key properties of 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 444.96 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 87453503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).