4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine

C21H18N6O2S — CID 108775747

IUPAC4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(-c2csc(-c3ccc(CNc4ncnc(N)c4[N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H18N6O2S/c1-13-2-6-15(7-3-13)17-11-30-21(26-17)16-8-4-14(5-9-16)10-23-20-18(27(28)29)19(22)24-12-25-20/h2-9,11-12H,10H2,1H3,(H3,22,23,24,25)
InChIKeyWFYZNMPDTAVUEM-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.68
Rot. Bonds6

About 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine

4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 108775747) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID108775747
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(-c2csc(-c3ccc(CNc4ncnc(N)c4[N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H18N6O2S/c1-13-2-6-15(7-3-13)17-11-30-21(26-17)16-8-4-14(5-9-16)10-23-20-18(27(28)29)19(22)24-12-25-20/h2-9,11-12H,10H2,1H3,(H3,22,23,24,25)
InChIKeyWFYZNMPDTAVUEM-UHFFFAOYSA-N
XLogP4.68
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine
CID 108771401
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80807868
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine (CID 108775747) is 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine is Cc1ccc(-c2csc(-c3ccc(CNc4ncnc(N)c4[N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is WFYZNMPDTAVUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-13-2-6-15(7-3-13)17-11-30-21(26-17)16-8-4-14(5-9-16)10-23-20-18(27(28)29)19(22)24-12-25-20/h2-9,11-12H,10H2,1H3,(H3,22,23,24,25).
What are the key properties of 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 418.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 108775747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).