4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine

C10H13N7O2 — CID 112672278

IUPAC4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1nn(C)cc1CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-6-7(4-16(2)15-6)3-12-10-8(17(18)19)9(11)13-5-14-10/h4-5H,3H2,1-2H3,(H3,11,12,13,14)
InChIKeyKSZCJRBUPQQKGK-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.62
Rot. Bonds4

About 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 112672278) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID112672278
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1nn(C)cc1CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-6-7(4-16(2)15-6)3-12-10-8(17(18)19)9(11)13-5-14-10/h4-5H,3H2,1-2H3,(H3,11,12,13,14)
InChIKeyKSZCJRBUPQQKGK-UHFFFAOYSA-N
XLogP0.62
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.62
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

4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 82875706
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 115991394
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-ethoxypyrimidine-4,5-diamine
CID 112668285
N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 115991964
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80807868
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-ethylpyrimidin-4-amine
CID 112671803
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 106029026
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine (CID 112672278) is 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine is Cc1nn(C)cc1CNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is KSZCJRBUPQQKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-6-7(4-16(2)15-6)3-12-10-8(17(18)19)9(11)13-5-14-10/h4-5H,3H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 263.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 112672278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).