4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine

C14H17N5O3 — CID 59011917

IUPAC4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
SMILESCO/N=C/c1c(N)ncnc1Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H17N5O3/c1-20-11-5-4-9(6-12(11)21-2)19-14-10(7-18-22-3)13(15)16-8-17-14/h4-8H,1-3H3,(H3,15,16,17,19)/b18-7+
InChIKeyKNFPZJNWBLDKDI-CNHKJKLMSA-N
MW303.32 g/mol
LogP1.80
Rot. Bonds6

About 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine

4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine (PubChem CID 59011917) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
PubChem CID59011917
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
SMILESCO/N=C/c1c(N)ncnc1Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H17N5O3/c1-20-11-5-4-9(6-12(11)21-2)19-14-10(7-18-22-3)13(15)16-8-17-14/h4-8H,1-3H3,(H3,15,16,17,19)/b18-7+
InChIKeyKNFPZJNWBLDKDI-CNHKJKLMSA-N
XLogP1.80
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73406992
5-(methoxyiminomethyl)-4-N-(3-methyl-4-pyridin-3-yloxyphenyl)pyrimidine-4,6-diamine
CID 73407016
5-(methoxyiminomethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine
CID 73406972
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
6-(4-ethyl-2-methoxyphenoxy)-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine
CID 87389846
4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407059
4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde
CID 87198622
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
CID 80763406
5-bromo-6-chloro-N-(3,4-dimethoxyphenyl)pyrimidin-4-amine
CID 114071661
methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate
CID 143505896
N-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 110435174
4-N-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107623592

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine (CID 59011917) is 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine is CO/N=C/c1c(N)ncnc1Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
The InChIKey is KNFPZJNWBLDKDI-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-20-11-5-4-9(6-12(11)21-2)19-14-10(7-18-22-3)13(15)16-8-17-14/h4-8H,1-3H3,(H3,15,16,17,19)/b18-7+.
What are the key properties of 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine has a molecular weight of 303.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 59011917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).