(1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid

C15H18ClN3O5 — CID 10316197

IUPAC(1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid
SMILESCN1CN=C/C(=C\NOCc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H16ClN3O.C2H2O4/c1-17-8-12(6-15-10-17)7-16-18-9-11-2-4-13(14)5-3-11;3-1(4)2(5)6/h2-7,16H,8-10H2,1H3;(H,3,4)(H,5,6)/b12-7+;
InChIKeyRTHLXFHNELIENM-RRAJOLSVSA-N
MW355.78 g/mol
LogP1.37
Rot. Bonds4

About (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid

(1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid (PubChem CID 10316197) has the molecular formula C15H18ClN3O5 and a molecular weight of 355.78 g/mol. Its IUPAC name is (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid.

Molecular Properties

Compound Name(1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid
PubChem CID10316197
Molecular FormulaC15H18ClN3O5
Molecular Weight355.78 g/mol
Exact Mass355.09
IUPAC Name(1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid
SMILESCN1CN=C/C(=C\NOCc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H16ClN3O.C2H2O4/c1-17-8-12(6-15-10-17)7-16-18-9-11-2-4-13(14)5-3-11;3-1(4)2(5)6/h2-7,16H,8-10H2,1H3;(H,3,4)(H,5,6)/b12-7+;
InChIKeyRTHLXFHNELIENM-RRAJOLSVSA-N
XLogP1.37
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methoxy]-3-methylurea
CID 87765732
3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid
CID 174667439
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
CID 55425804
(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
CID 23103370
(4-chlorophenyl)methoxy-trimethylsilane
CID 580476
3-[(4-chlorophenyl)methoxy]-1-methylpiperidine
CID 59165688
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
2,4-dichloro-3-[(4-chlorophenyl)methoxycarbamoyl]-5-methylbenzoic acid
CID 87727855
N'-(4-chlorobenzoyl)-4-(propan-2-yloxymethyl)benzohydrazide
CID 8621672
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435
4-[(4-chlorophenyl)methoxy]pentanoic acid
CID 65127017
[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid?
The IUPAC name of (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid (CID 10316197) is (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid.
What is the SMILES notation for (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid?
The canonical SMILES for (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid is CN1CN=C/C(=C\NOCc2ccc(Cl)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid?
The InChIKey is RTHLXFHNELIENM-RRAJOLSVSA-N. The full InChI is InChI=1S/C13H16ClN3O.C2H2O4/c1-17-8-12(6-15-10-17)7-16-18-9-11-2-4-13(14)5-3-11;3-1(4)2(5)6/h2-7,16H,8-10H2,1H3;(H,3,4)(H,5,6)/b12-7+;.
What are the key properties of (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid?
(1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid has a molecular weight of 355.78 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[(4-chlorophenyl)methoxy]-1-(3-methyl-2,4-dihydropyrimidin-5-ylidene)methanamine;oxalic acid is sourced from PubChem (CID 10316197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).