4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide

C23H23N7O3 — CID 172594354

IUPAC4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(N3CCN(c4nc5ccccc5o4)CC3)nc2N)cc1
InChIInChI=1S/C23H23N7O3/c1-32-16-8-6-15(7-9-16)26-21(31)17-14-25-22(28-20(17)24)29-10-12-30(13-11-29)23-27-18-4-2-3-5-19(18)33-23/h2-9,14H,10-13H2,1H3,(H,26,31)(H2,24,25,28)
InChIKeyONOCVSXFYAYTSZ-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.79
Rot. Bonds5

About 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide

4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 172594354) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
PubChem CID172594354
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(N3CCN(c4nc5ccccc5o4)CC3)nc2N)cc1
InChIInChI=1S/C23H23N7O3/c1-32-16-8-6-15(7-9-16)26-21(31)17-14-25-22(28-20(17)24)29-10-12-30(13-11-29)23-27-18-4-2-3-5-19(18)33-23/h2-9,14H,10-13H2,1H3,(H,26,31)(H2,24,25,28)
InChIKeyONOCVSXFYAYTSZ-UHFFFAOYSA-N
XLogP2.79
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 53144015
4-amino-2-(azepan-1-yl)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 53490821
4-amino-N-phenyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 53336276
4-amino-N-(4-ethoxyphenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 53144022
4-amino-2-(4-ethylpiperazin-1-yl)-N-phenylpyrimidine-5-carboxamide
CID 53143924
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
CID 172594342
4-amino-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-phenylpyrimidine-5-carboxamide
CID 53336281
4-amino-N-(4-ethoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 53336252
4-amino-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-phenylpyrimidine-5-carboxamide
CID 53336280
N-(4-methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250209
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 131899516

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide (CID 172594354) is 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(N3CCN(c4nc5ccccc5o4)CC3)nc2N)cc1.
What is the InChIKey of 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is ONOCVSXFYAYTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-32-16-8-6-15(7-9-16)26-21(31)17-14-25-22(28-20(17)24)29-10-12-30(13-11-29)23-27-18-4-2-3-5-19(18)33-23/h2-9,14H,10-13H2,1H3,(H,26,31)(H2,24,25,28).
What are the key properties of 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide?
4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 172594354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).