N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide

C23H22N4O3 — CID 67218406

IUPACN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)ncn2)cc1
InChIInChI=1S/C23H22N4O3/c1-30-18-8-6-15(7-9-18)21-11-22(26-14-25-21)23(29)27-17(13-28)10-16-12-24-20-5-3-2-4-19(16)20/h2-9,11-12,14,17,24,28H,10,13H2,1H3,(H,27,29)
InChIKeyDBHPHNCUNMXKAO-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.97
Rot. Bonds7

About N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 67218406) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID67218406
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)ncn2)cc1
InChIInChI=1S/C23H22N4O3/c1-30-18-8-6-15(7-9-18)21-11-22(26-14-25-21)23(29)27-17(13-28)10-16-12-24-20-5-3-2-4-19(16)20/h2-9,11-12,14,17,24,28H,10,13H2,1H3,(H,27,29)
InChIKeyDBHPHNCUNMXKAO-UHFFFAOYSA-N
XLogP2.97
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
2-(3-ethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-methoxyquinoline-4-carboxamide
CID 58832071
5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 159935743
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-propan-2-yloxyphenyl)benzamide
CID 58832058
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxy-5-quinolin-6-ylbenzamide
CID 58831865
5-(3-chlorophenyl)-2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832162
5-(3-acetylphenyl)-2-ethoxy-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71215129
4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
CID 162055148
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5-dimethylthiophene-2-carboxamide
CID 124516062
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 119956362
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide (CID 67218406) is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(-c2cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)ncn2)cc1.
What is the InChIKey of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is DBHPHNCUNMXKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-30-18-8-6-15(7-9-18)21-11-22(26-14-25-21)23(29)27-17(13-28)10-16-12-24-20-5-3-2-4-19(16)20/h2-9,11-12,14,17,24,28H,10,13H2,1H3,(H,27,29).
What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67218406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).