1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea

C23H21Cl2N7O2 — CID 46881636

IUPAC1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n1
InChIInChI=1S/C23H21Cl2N7O2/c1-14(33)13-28-22-27-8-7-20(31-22)32-10-9-26-21(32)15-3-2-4-16(11-15)29-23(34)30-17-5-6-18(24)19(25)12-17/h2-12,14,33H,13H2,1H3,(H,27,28,31)(H2,29,30,34)/t14-/m0/s1
InChIKeyNOIUXDGFLGOPPS-AWEZNQCLSA-N
MW498.37 g/mol
LogP5.07
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea

1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea (PubChem CID 46881636) has the molecular formula C23H21Cl2N7O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea
PubChem CID46881636
Molecular FormulaC23H21Cl2N7O2
Molecular Weight498.37 g/mol
Exact Mass497.11
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n1
InChIInChI=1S/C23H21Cl2N7O2/c1-14(33)13-28-22-27-8-7-20(31-22)32-10-9-26-21(32)15-3-2-4-16(11-15)29-23(34)30-17-5-6-18(24)19(25)12-17/h2-12,14,33H,13H2,1H3,(H,27,28,31)(H2,29,30,34)/t14-/m0/s1
InChIKeyNOIUXDGFLGOPPS-AWEZNQCLSA-N
XLogP5.07
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea (CID 46881636) is 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea is C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
The InChIKey is NOIUXDGFLGOPPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21Cl2N7O2/c1-14(33)13-28-22-27-8-7-20(31-22)32-10-9-26-21(32)15-3-2-4-16(11-15)29-23(34)30-17-5-6-18(24)19(25)12-17/h2-12,14,33H,13H2,1H3,(H,27,28,31)(H2,29,30,34)/t14-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea?
1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea has a molecular weight of 498.37 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]urea is sourced from PubChem (CID 46881636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).