4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine

C15H17N5O3 — CID 23480317

IUPAC4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(Nc2cc(C)ccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c1-4-7-16-14-13(20(21)22)15(18-9-17-14)19-11-8-10(2)5-6-12(11)23-3/h4-6,8-9H,1,7H2,2-3H3,(H2,16,17,18,19)
InChIKeyLWFYRWDWUPETFN-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.04
Rot. Bonds7

About 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine

4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 23480317) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID23480317
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(Nc2cc(C)ccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c1-4-7-16-14-13(20(21)22)15(18-9-17-14)19-11-8-10(2)5-6-12(11)23-3/h4-6,8-9H,1,7H2,2-3H3,(H2,16,17,18,19)
InChIKeyLWFYRWDWUPETFN-UHFFFAOYSA-N
XLogP3.04
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2-methoxyphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487944
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
4-N-(5-chloro-2-methoxyphenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23484726

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine (CID 23480317) is 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1ncnc(Nc2cc(C)ccc2OC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is LWFYRWDWUPETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-4-7-16-14-13(20(21)22)15(18-9-17-14)19-11-8-10(2)5-6-12(11)23-3/h4-6,8-9H,1,7H2,2-3H3,(H2,16,17,18,19).
What are the key properties of 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 315.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 23480317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).