benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate

C27H28ClN5O3 — CID 156812060

IUPACbenzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC1CCc2ccccc2N1C(=O)c1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(Cl)n1
InChIInChI=1S/C27H28ClN5O3/c1-19-11-12-21-9-5-6-10-23(21)33(19)25(34)22-17-24(30-26(28)29-22)31-13-15-32(16-14-31)27(35)36-18-20-7-3-2-4-8-20/h2-10,17,19H,11-16,18H2,1H3
InChIKeyWXGDMRZMCYIYBM-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.57
Rot. Bonds4

About benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156812060) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID156812060
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Namebenzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC1CCc2ccccc2N1C(=O)c1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(Cl)n1
InChIInChI=1S/C27H28ClN5O3/c1-19-11-12-21-9-5-6-10-23(21)33(19)25(34)22-17-24(30-26(28)29-22)31-13-15-32(16-14-31)27(35)36-18-20-7-3-2-4-8-20/h2-10,17,19H,11-16,18H2,1H3
InChIKeyWXGDMRZMCYIYBM-UHFFFAOYSA-N
XLogP4.57
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 156812060) is benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate is CC1CCc2ccccc2N1C(=O)c1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(Cl)n1.
What is the InChIKey of benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WXGDMRZMCYIYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-19-11-12-21-9-5-6-10-23(21)33(19)25(34)22-17-24(30-26(28)29-22)31-13-15-32(16-14-31)27(35)36-18-20-7-3-2-4-8-20/h2-10,17,19H,11-16,18H2,1H3.
What are the key properties of benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 506.01 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156812060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).