2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide

C31H28Cl2N6O2 — CID 118705803

IUPAC2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C31H28Cl2N6O2/c1-20(40)19-36-31-35-14-13-27(38-31)39-16-15-34-28(39)18-21-3-2-4-26(17-21)37-30(41)29(22-5-9-24(32)10-6-22)23-7-11-25(33)12-8-23/h2-17,20,29,40H,18-19H2,1H3,(H,37,41)(H,35,36,38)/t20-/m0/s1
InChIKeyMJPABCZQCTUXQJ-FQEVSTJZSA-N
MW587.51 g/mol
LogP6.12
Rot. Bonds10

About 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide

2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide (PubChem CID 118705803) has the molecular formula C31H28Cl2N6O2 and a molecular weight of 587.51 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide
PubChem CID118705803
Molecular FormulaC31H28Cl2N6O2
Molecular Weight587.51 g/mol
Exact Mass586.17
IUPAC Name2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C31H28Cl2N6O2/c1-20(40)19-36-31-35-14-13-27(38-31)39-16-15-34-28(39)18-21-3-2-4-26(17-21)37-30(41)29(22-5-9-24(32)10-6-22)23-7-11-25(33)12-8-23/h2-17,20,29,40H,18-19H2,1H3,(H,37,41)(H,35,36,38)/t20-/m0/s1
InChIKeyMJPABCZQCTUXQJ-FQEVSTJZSA-N
XLogP6.12
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide?
The IUPAC name of 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide (CID 118705803) is 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide?
The InChIKey is MJPABCZQCTUXQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28Cl2N6O2/c1-20(40)19-36-31-35-14-13-27(38-31)39-16-15-34-28(39)18-21-3-2-4-26(17-21)37-30(41)29(22-5-9-24(32)10-6-22)23-7-11-25(33)12-8-23/h2-17,20,29,40H,18-19H2,1H3,(H,37,41)(H,35,36,38)/t20-/m0/s1.
What are the key properties of 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide?
2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide has a molecular weight of 587.51 g/mol, XLogP of 6.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 118705803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).