3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol

C35H35Cl2N5O6 — CID 10349691

IUPAC3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESCC1(C)OC[C@H](COc2cc(Cl)c(-c3nc(-c4cccc(OCc5ccccc5)c4)c(-c4ccnc(NCC(O)CO)n4)[nH]3)c(Cl)c2)O1
InChIInChI=1S/C35H35Cl2N5O6/c1-35(2)47-20-26(48-35)19-46-25-14-27(36)30(28(37)15-25)33-41-31(22-9-6-10-24(13-22)45-18-21-7-4-3-5-8-21)32(42-33)29-11-12-38-34(40-29)39-16-23(44)17-43/h3-15,23,26,43-44H,16-20H2,1-2H3,(H,41,42)(H,38,39,40)/t23?,26-/m0/s1
InChIKeyQVSLVJIEMXSSBR-NASUQTAISA-N
MW692.60 g/mol
LogP6.38
Rot. Bonds13

About 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol

3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol (PubChem CID 10349691) has the molecular formula C35H35Cl2N5O6 and a molecular weight of 692.60 g/mol. Its IUPAC name is 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol
PubChem CID10349691
Molecular FormulaC35H35Cl2N5O6
Molecular Weight692.60 g/mol
Exact Mass691.20
IUPAC Name3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESCC1(C)OC[C@H](COc2cc(Cl)c(-c3nc(-c4cccc(OCc5ccccc5)c4)c(-c4ccnc(NCC(O)CO)n4)[nH]3)c(Cl)c2)O1
InChIInChI=1S/C35H35Cl2N5O6/c1-35(2)47-20-26(48-35)19-46-25-14-27(36)30(28(37)15-25)33-41-31(22-9-6-10-24(13-22)45-18-21-7-4-3-5-8-21)32(42-33)29-11-12-38-34(40-29)39-16-23(44)17-43/h3-15,23,26,43-44H,16-20H2,1-2H3,(H,41,42)(H,38,39,40)/t23?,26-/m0/s1
InChIKeyQVSLVJIEMXSSBR-NASUQTAISA-N
XLogP6.38
TPSA143.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.60
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol (CID 10349691) is 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol is CC1(C)OC[C@H](COc2cc(Cl)c(-c3nc(-c4cccc(OCc5ccccc5)c4)c(-c4ccnc(NCC(O)CO)n4)[nH]3)c(Cl)c2)O1.
What is the InChIKey of 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
The InChIKey is QVSLVJIEMXSSBR-NASUQTAISA-N. The full InChI is InChI=1S/C35H35Cl2N5O6/c1-35(2)47-20-26(48-35)19-46-25-14-27(36)30(28(37)15-25)33-41-31(22-9-6-10-24(13-22)45-18-21-7-4-3-5-8-21)32(42-33)29-11-12-38-34(40-29)39-16-23(44)17-43/h3-15,23,26,43-44H,16-20H2,1-2H3,(H,41,42)(H,38,39,40)/t23?,26-/m0/s1.
What are the key properties of 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?
3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol has a molecular weight of 692.60 g/mol, XLogP of 6.38, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2,6-dichloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(3-phenylmethoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 10349691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).