tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate

C20H23ClN4O3 — CID 150588786

IUPACtert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate
SMILESCN(NC(=O)c1nc(C2CC2)ncc1-c1ccccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClN4O3/c1-20(2,3)28-19(27)25(4)24-18(26)16-14(13-7-5-6-8-15(13)21)11-22-17(23-16)12-9-10-12/h5-8,11-12H,9-10H2,1-4H3,(H,24,26)
InChIKeyIPKLPGZZGFOGCF-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate

tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate (PubChem CID 150588786) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate
PubChem CID150588786
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Nametert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate
SMILESCN(NC(=O)c1nc(C2CC2)ncc1-c1ccccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClN4O3/c1-20(2,3)28-19(27)25(4)24-18(26)16-14(13-7-5-6-8-15(13)21)11-22-17(23-16)12-9-10-12/h5-8,11-12H,9-10H2,1-4H3,(H,24,26)
InChIKeyIPKLPGZZGFOGCF-UHFFFAOYSA-N
XLogP4.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate (CID 150588786) is tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate is CN(NC(=O)c1nc(C2CC2)ncc1-c1ccccc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate?
The InChIKey is IPKLPGZZGFOGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-20(2,3)28-19(27)25(4)24-18(26)16-14(13-7-5-6-8-15(13)21)11-22-17(23-16)12-9-10-12/h5-8,11-12H,9-10H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate?
tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate has a molecular weight of 402.88 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-chlorophenyl)-2-cyclopropylpyrimidine-4-carbonyl]amino]-N-methylcarbamate is sourced from PubChem (CID 150588786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).