ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate

C21H25ClN4O4 — CID 58014939

IUPACethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NCC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H25ClN4O4/c1-2-29-19(27)17-12-24-20(22)25-18(17)23-11-16-9-6-10-26(13-16)21(28)30-14-15-7-4-3-5-8-15/h3-5,7-8,12,16H,2,6,9-11,13-14H2,1H3,(H,23,24,25)
InChIKeyCAKXVDKUBNRHRY-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.77
Rot. Bonds7

About ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate (PubChem CID 58014939) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate
PubChem CID58014939
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Nameethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NCC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H25ClN4O4/c1-2-29-19(27)17-12-24-20(22)25-18(17)23-11-16-9-6-10-26(13-16)21(28)30-14-15-7-4-3-5-8-15/h3-5,7-8,12,16H,2,6,9-11,13-14H2,1H3,(H,23,24,25)
InChIKeyCAKXVDKUBNRHRY-UHFFFAOYSA-N
XLogP3.77
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Rislenemdaz
CID 11394238
4-Methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9881090
Benzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9923385
Benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 10268255
4-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 10269028
1-Piperidinecarboxylic acid, 3-fluoro-4-((2-pyrimidinylamino)methyl)-, (4-methylphenyl)methyl ester, (3R,4S)-
CID 11462488
((+/-)-1-Phenethyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109389
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107516
2-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109391
3-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109392
2-Methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109394
4-Isopropylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109395

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate (CID 58014939) is ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1NCC1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is CAKXVDKUBNRHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-2-29-19(27)17-12-24-20(22)25-18(17)23-11-16-9-6-10-26(13-16)21(28)30-14-15-7-4-3-5-8-15/h3-5,7-8,12,16H,2,6,9-11,13-14H2,1H3,(H,23,24,25).
What are the key properties of ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 58014939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).