4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide

C24H23ClN6O2 — CID 118705793

IUPAC4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C24H23ClN6O2/c1-16(32)15-28-24-27-10-9-21(30-24)31-12-11-26-22(31)14-17-3-2-4-20(13-17)29-23(33)18-5-7-19(25)8-6-18/h2-13,16,32H,14-15H2,1H3,(H,29,33)(H,27,28,30)/t16-/m0/s1
InChIKeyVIBHBOCAWMICIT-INIZCTEOSA-N
MW462.94 g/mol
LogP3.95
Rot. Bonds8

About 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide

4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide (PubChem CID 118705793) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide
PubChem CID118705793
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C24H23ClN6O2/c1-16(32)15-28-24-27-10-9-21(30-24)31-12-11-26-22(31)14-17-3-2-4-20(13-17)29-23(33)18-5-7-19(25)8-6-18/h2-13,16,32H,14-15H2,1H3,(H,29,33)(H,27,28,30)/t16-/m0/s1
InChIKeyVIBHBOCAWMICIT-INIZCTEOSA-N
XLogP3.95
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide (CID 118705793) is 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide?
The InChIKey is VIBHBOCAWMICIT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-16(32)15-28-24-27-10-9-21(30-24)31-12-11-26-22(31)14-17-3-2-4-20(13-17)29-23(33)18-5-7-19(25)8-6-18/h2-13,16,32H,14-15H2,1H3,(H,29,33)(H,27,28,30)/t16-/m0/s1.
What are the key properties of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide?
4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide has a molecular weight of 462.94 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 118705793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).