4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide

C17H21ClN4O3 — CID 150669993

IUPAC4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide
SMILESCC(C)(O)c1cc(Nc2nc(Cl)ncc2C(N)=O)cc(C(C)(C)O)c1
InChIInChI=1S/C17H21ClN4O3/c1-16(2,24)9-5-10(17(3,4)25)7-11(6-9)21-14-12(13(19)23)8-20-15(18)22-14/h5-8,24-25H,1-4H3,(H2,19,23)(H,20,21,22)
InChIKeyJFRIBJOAAUNXBY-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.43
Rot. Bonds5

About 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide

4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide (PubChem CID 150669993) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide
PubChem CID150669993
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide
SMILESCC(C)(O)c1cc(Nc2nc(Cl)ncc2C(N)=O)cc(C(C)(C)O)c1
InChIInChI=1S/C17H21ClN4O3/c1-16(2,24)9-5-10(17(3,4)25)7-11(6-9)21-14-12(13(19)23)8-20-15(18)22-14/h5-8,24-25H,1-4H3,(H2,19,23)(H,20,21,22)
InChIKeyJFRIBJOAAUNXBY-UHFFFAOYSA-N
XLogP2.43
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide?
The IUPAC name of 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide (CID 150669993) is 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide?
The canonical SMILES for 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide is CC(C)(O)c1cc(Nc2nc(Cl)ncc2C(N)=O)cc(C(C)(C)O)c1.
What is the InChIKey of 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide?
The InChIKey is JFRIBJOAAUNXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-16(2,24)9-5-10(17(3,4)25)7-11(6-9)21-14-12(13(19)23)8-20-15(18)22-14/h5-8,24-25H,1-4H3,(H2,19,23)(H,20,21,22).
What are the key properties of 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide?
4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide has a molecular weight of 364.83 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide is sourced from PubChem (CID 150669993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).