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

C24H21ClN6O3 — CID 118705931

IUPAC4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C24H21ClN6O3/c1-15(32)14-28-24-27-10-9-20(30-24)31-12-11-26-22(31)21(33)17-3-2-4-19(13-17)29-23(34)16-5-7-18(25)8-6-16/h2-13,15,32H,14H2,1H3,(H,29,34)(H,27,28,30)/t15-/m0/s1
InChIKeySCMWSMAQXNCNBU-HNNXBMFYSA-N
MW476.92 g/mol
LogP3.59
Rot. Bonds8

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

4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide (PubChem CID 118705931) has the molecular formula C24H21ClN6O3 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide
PubChem CID118705931
Molecular FormulaC24H21ClN6O3
Molecular Weight476.92 g/mol
Exact Mass476.14
IUPAC Name4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C24H21ClN6O3/c1-15(32)14-28-24-27-10-9-20(30-24)31-12-11-26-22(31)21(33)17-3-2-4-19(13-17)29-23(34)16-5-7-18(25)8-6-16/h2-13,15,32H,14H2,1H3,(H,29,34)(H,27,28,30)/t15-/m0/s1
InChIKeySCMWSMAQXNCNBU-HNNXBMFYSA-N
XLogP3.59
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]imidazole-2-carbonyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide (CID 118705931) is 4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide is C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(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]imidazole-2-carbonyl]phenyl]benzamide?
The InChIKey is SCMWSMAQXNCNBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21ClN6O3/c1-15(32)14-28-24-27-10-9-20(30-24)31-12-11-26-22(31)21(33)17-3-2-4-19(13-17)29-23(34)16-5-7-18(25)8-6-16/h2-13,15,32H,14H2,1H3,(H,29,34)(H,27,28,30)/t15-/m0/s1.
What are the key properties of 4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide?
4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide has a molecular weight of 476.92 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]imidazole-2-carbonyl]phenyl]benzamide is sourced from PubChem (CID 118705931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).