N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide

C17H22N4O2 — CID 124841800

IUPACN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C17H22N4O2/c1-3-12(2)15(11-22)21-16(23)13-6-4-7-14(10-13)20-17-18-8-5-9-19-17/h4-10,12,15,22H,3,11H2,1-2H3,(H,21,23)(H,18,19,20)/t12-,15+/m0/s1
InChIKeyBDHDNRUAWHWWRX-SWLSCSKDSA-N
MW314.39 g/mol
LogP2.36
Rot. Bonds7

About N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide (PubChem CID 124841800) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide
PubChem CID124841800
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C17H22N4O2/c1-3-12(2)15(11-22)21-16(23)13-6-4-7-14(10-13)20-17-18-8-5-9-19-17/h4-10,12,15,22H,3,11H2,1-2H3,(H,21,23)(H,18,19,20)/t12-,15+/m0/s1
InChIKeyBDHDNRUAWHWWRX-SWLSCSKDSA-N
XLogP2.36
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide (CID 124841800) is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide is CC[C@H](C)[C@@H](CO)NC(=O)c1cccc(Nc2ncccn2)c1.
What is the InChIKey of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide?
The InChIKey is BDHDNRUAWHWWRX-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-12(2)15(11-22)21-16(23)13-6-4-7-14(10-13)20-17-18-8-5-9-19-17/h4-10,12,15,22H,3,11H2,1-2H3,(H,21,23)(H,18,19,20)/t12-,15+/m0/s1.
What are the key properties of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide?
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide has a molecular weight of 314.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 124841800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).