methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate

C14H12ClN3O3 — CID 89046714

IUPACmethyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(N=O)cc2)nc1Cl
InChIInChI=1S/C14H12ClN3O3/c1-21-13(19)7-10-8-16-12(17-14(10)15)6-9-2-4-11(18-20)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyXVOPGSFJJMAQSI-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate

methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate (PubChem CID 89046714) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
PubChem CID89046714
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Namemethyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(N=O)cc2)nc1Cl
InChIInChI=1S/C14H12ClN3O3/c1-21-13(19)7-10-8-16-12(17-14(10)15)6-9-2-4-11(18-20)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyXVOPGSFJJMAQSI-UHFFFAOYSA-N
XLogP2.83
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
CID 89046730
methyl 2-[4-chloro-2-(2-methylpropyl)pyrimidin-5-yl]acetate
CID 117225349
5-chloro-2-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168616
methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate
CID 117225365
methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate
CID 117225358
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
methyl 2-(3-bromo-2-chloro-4-pyridinyl)acetate
CID 130923502
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
CID 161305680
methyl 2-(8-bromo-2-chloroquinazolin-7-yl)acetate
CID 175012235
methyl 3-(4-chloro-2-methylpyrimidin-5-yl)propanoate
CID 86147549
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate (CID 89046714) is methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate is COC(=O)Cc1cnc(Cc2ccc(N=O)cc2)nc1Cl.
What is the InChIKey of methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
The InChIKey is XVOPGSFJJMAQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-21-13(19)7-10-8-16-12(17-14(10)15)6-9-2-4-11(18-20)5-3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate has a molecular weight of 305.72 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 89046714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).