methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate

C19H22N4O4 — CID 174491447

IUPACmethyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
SMILES[H]/N=C(\CCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)nc(C)c1CC(=O)OC
InChIInChI=1S/C19H22N4O4/c1-4-5-16(20)19-15(11-18(24)27-3)12(2)21-17(22-19)10-13-6-8-14(9-7-13)23(25)26/h6-9,20H,4-5,10-11H2,1-3H3/b20-16+
InChIKeyPFFWVHLSKXDQER-CAPFRKAQSA-N
MW370.41 g/mol
LogP3.17
Rot. Bonds8

About methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate

methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate (PubChem CID 174491447) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
PubChem CID174491447
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemethyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
SMILES[H]/N=C(\CCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)nc(C)c1CC(=O)OC
InChIInChI=1S/C19H22N4O4/c1-4-5-16(20)19-15(11-18(24)27-3)12(2)21-17(22-19)10-13-6-8-14(9-7-13)23(25)26/h6-9,20H,4-5,10-11H2,1-3H3/b20-16+
InChIKeyPFFWVHLSKXDQER-CAPFRKAQSA-N
XLogP3.17
TPSA119.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine
CID 143084014
methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
CID 19775556
[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate
CID 87142261
1-(6-methyl-5-nitro-2-pyridinyl)butan-1-imine
CID 174573971
2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
CID 163509706
3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide
CID 19382696
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate
CID 86694945
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate
CID 59497057
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate (CID 174491447) is methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate is [H]/N=C(\CCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)nc(C)c1CC(=O)OC.
What is the InChIKey of methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
The InChIKey is PFFWVHLSKXDQER-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-4-5-16(20)19-15(11-18(24)27-3)12(2)21-17(22-19)10-13-6-8-14(9-7-13)23(25)26/h6-9,20H,4-5,10-11H2,1-3H3/b20-16+.
What are the key properties of methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate?
methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate has a molecular weight of 370.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 174491447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).