6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine

C13H14ClN5O2 — CID 4894174

IUPAC6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine
SMILESCOc1ccc(C=NNc2ncnc(Cl)c2N)cc1OC
InChIInChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)6-18-19-13-11(15)12(14)16-7-17-13/h3-7H,15H2,1-2H3,(H,16,17,19)
InChIKeyLQYLQIVZSCODTL-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.18
Rot. Bonds5

About 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine

6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine (PubChem CID 4894174) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine
PubChem CID4894174
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine
SMILESCOc1ccc(C=NNc2ncnc(Cl)c2N)cc1OC
InChIInChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)6-18-19-13-11(15)12(14)16-7-17-13/h3-7H,15H2,1-2H3,(H,16,17,19)
InChIKeyLQYLQIVZSCODTL-UHFFFAOYSA-N
XLogP2.18
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135460447
4-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 9649067
4-[(5-Amino-6-chloro-pyrimidin-4-yl)-hydrazonomethyl]-2-ethoxy-phenol
CID 135497937
2-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}-6-methoxyphenol
CID 135521558
3-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 9685289
3,4-Dimethoxybenzaldehyde (4-amino-6-chloro-2-pyrimidinyl)hydrazone
CID 9590952
4-chloro-6-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]pyrimidin-5-amine
CID 9685297
2-[[(5-Amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 4885862
4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135606748
4-Amino-6-[2-(3,4-dimethoxybenzylidene)hydrazinyl]pyrimidine-5-carbonitrile
CID 156612599
6-chloro-4-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-N-methylpyrimidine-4,5-diamine
CID 133502674
6-chloro-2-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3099350

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine (CID 4894174) is 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine is COc1ccc(C=NNc2ncnc(Cl)c2N)cc1OC.
What is the InChIKey of 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine?
The InChIKey is LQYLQIVZSCODTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)6-18-19-13-11(15)12(14)16-7-17-13/h3-7H,15H2,1-2H3,(H,16,17,19).
What are the key properties of 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine?
6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine has a molecular weight of 307.74 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine is sourced from PubChem (CID 4894174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).