methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate

C17H17ClN4O4 — CID 58220576

IUPACmethyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(C)Cc2ccccc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C17H17ClN4O4/c1-21(9-11-5-3-4-6-12(11)22(24)25)16-13(18)14(17(23)26-2)19-15(20-16)10-7-8-10/h3-6,10H,7-9H2,1-2H3
InChIKeyGKRKEERVNUNIJZ-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.34
Rot. Bonds6

About methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate (PubChem CID 58220576) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate
PubChem CID58220576
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(C)Cc2ccccc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C17H17ClN4O4/c1-21(9-11-5-3-4-6-12(11)22(24)25)16-13(18)14(17(23)26-2)19-15(20-16)10-7-8-10/h3-6,10H,7-9H2,1-2H3
InChIKeyGKRKEERVNUNIJZ-UHFFFAOYSA-N
XLogP3.34
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
CID 58220874
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
methyl 5-chloro-2-cyclopropyl-6-[(2-morpholin-4-ylphenyl)methylamino]pyrimidine-4-carboxylate
CID 58220912
methyl 5-chloro-2-cyclopropyl-6-[3-(furan-2-yl)prop-2-enyl-(2-methoxyethyl)amino]pyrimidine-4-carboxylate
CID 67094637
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220920
5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one
CID 32802360
methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
CID 87341303
dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate
CID 11449676
3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376999
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate (CID 58220576) is methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(N(C)Cc2ccccc2[N+](=O)[O-])c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate?
The InChIKey is GKRKEERVNUNIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c1-21(9-11-5-3-4-6-12(11)22(24)25)16-13(18)14(17(23)26-2)19-15(20-16)10-7-8-10/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate has a molecular weight of 376.80 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).