methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate

C20H22ClN3O2 — CID 133421842

IUPACmethyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CN(c2cc(Cl)nc(C3CC3)n2)C1
InChIInChI=1S/C20H22ClN3O2/c1-26-20(25)16-9-15(13-5-3-2-4-6-13)11-24(12-16)18-10-17(21)22-19(23-18)14-7-8-14/h2-6,10,14-16H,7-9,11-12H2,1H3
InChIKeyZFBDCINHDBKWGI-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.79
Rot. Bonds4

About methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate

methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate (PubChem CID 133421842) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate
PubChem CID133421842
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Namemethyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CN(c2cc(Cl)nc(C3CC3)n2)C1
InChIInChI=1S/C20H22ClN3O2/c1-26-20(25)16-9-15(13-5-3-2-4-6-13)11-24(12-16)18-10-17(21)22-19(23-18)14-7-8-14/h2-6,10,14-16H,7-9,11-12H2,1H3
InChIKeyZFBDCINHDBKWGI-UHFFFAOYSA-N
XLogP3.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 133433117
4-chloro-2-cyclopropyl-6-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 103536578
2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-1-methylbenzimidazole
CID 89493659
methyl 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoate
CID 133444450
1-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 75396545
1-(2-cyclopropyl-6-methylpyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064509
methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate
CID 133451486
4-chloro-2-cyclopropyl-6-(4-methyl-2-phenylpiperazin-1-yl)pyrimidine
CID 133388381
methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450069
3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 80947338
methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate
CID 133438522
4-chloro-6-(3-phenylpyrrolidin-1-yl)pyrimidin-2-amine
CID 78984004

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate (CID 133421842) is methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate is COC(=O)C1CC(c2ccccc2)CN(c2cc(Cl)nc(C3CC3)n2)C1.
What is the InChIKey of methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate?
The InChIKey is ZFBDCINHDBKWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-26-20(25)16-9-15(13-5-3-2-4-6-13)11-24(12-16)18-10-17(21)22-19(23-18)14-7-8-14/h2-6,10,14-16H,7-9,11-12H2,1H3.
What are the key properties of methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate?
methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate has a molecular weight of 371.87 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 133421842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).