N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide

C18H20ClN3O3 — CID 157394640

IUPACN-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(CC(=O)Cc2cc(Cl)ccc2O)ncn1
InChIInChI=1S/C18H20ClN3O3/c1-18(2,3)22-17(25)15-9-13(20-10-21-15)8-14(23)7-11-6-12(19)4-5-16(11)24/h4-6,9-10,24H,7-8H2,1-3H3,(H,22,25)
InChIKeyBMKPOYYLQDWBCH-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.72
Rot. Bonds5

About N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide

N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide (PubChem CID 157394640) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide
PubChem CID157394640
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(CC(=O)Cc2cc(Cl)ccc2O)ncn1
InChIInChI=1S/C18H20ClN3O3/c1-18(2,3)22-17(25)15-9-13(20-10-21-15)8-14(23)7-11-6-12(19)4-5-16(11)24/h4-6,9-10,24H,7-8H2,1-3H3,(H,22,25)
InChIKeyBMKPOYYLQDWBCH-UHFFFAOYSA-N
XLogP2.72
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide?
The IUPAC name of N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide (CID 157394640) is N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide is CC(C)(C)NC(=O)c1cc(CC(=O)Cc2cc(Cl)ccc2O)ncn1.
What is the InChIKey of N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide?
The InChIKey is BMKPOYYLQDWBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-18(2,3)22-17(25)15-9-13(20-10-21-15)8-14(23)7-11-6-12(19)4-5-16(11)24/h4-6,9-10,24H,7-8H2,1-3H3,(H,22,25).
What are the key properties of N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide?
N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 157394640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).