2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid

C19H21ClN6O3 — CID 118010230

IUPAC2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)C1CN(c2ncnc3cc(Cl)c(C#N)cc23)CCN1C(=O)O
InChIInChI=1S/C19H21ClN6O3/c1-19(2,3)24-17(27)15-9-25(4-5-26(15)18(28)29)16-12-6-11(8-21)13(20)7-14(12)22-10-23-16/h6-7,10,15H,4-5,9H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyKPVFNJKEHQBFAE-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.24
Rot. Bonds2

About 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid

2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid (PubChem CID 118010230) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid
PubChem CID118010230
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)C1CN(c2ncnc3cc(Cl)c(C#N)cc23)CCN1C(=O)O
InChIInChI=1S/C19H21ClN6O3/c1-19(2,3)24-17(27)15-9-25(4-5-26(15)18(28)29)16-12-6-11(8-21)13(20)7-14(12)22-10-23-16/h6-7,10,15H,4-5,9H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyKPVFNJKEHQBFAE-UHFFFAOYSA-N
XLogP2.24
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid (CID 118010230) is 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid is CC(C)(C)NC(=O)C1CN(c2ncnc3cc(Cl)c(C#N)cc23)CCN1C(=O)O.
What is the InChIKey of 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is KPVFNJKEHQBFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-19(2,3)24-17(27)15-9-25(4-5-26(15)18(28)29)16-12-6-11(8-21)13(20)7-14(12)22-10-23-16/h6-7,10,15H,4-5,9H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid?
2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 416.87 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 118010230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).