ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate

C18H20ClN5O3 — CID 109352825

IUPACethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)Nc3ccc(Cl)cc3)ncn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-9-7-23(8-10-24)16-11-15(20-12-21-16)17(25)22-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)
InChIKeyNQRRURVPDSIGSY-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.66
Rot. Bonds4

About ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 109352825) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID109352825
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Nameethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)Nc3ccc(Cl)cc3)ncn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-9-7-23(8-10-24)16-11-15(20-12-21-16)17(25)22-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)
InChIKeyNQRRURVPDSIGSY-UHFFFAOYSA-N
XLogP2.66
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823
ethyl 4-[6-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352809
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 109194209
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109345684
ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352795
6-(4-acetylpiperazin-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109345988
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl 4-[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109350551
ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286350
ethyl 4-[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109345115
ethyl 4-[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286341

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 109352825) is ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C(=O)Nc3ccc(Cl)cc3)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NQRRURVPDSIGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-9-7-23(8-10-24)16-11-15(20-12-21-16)17(25)22-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109352825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).