4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine

C10H12N6O3 — CID 106378852

IUPAC4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nc(CNc2nc(N)ncc2[N+](=O)[O-])oc1C
InChIInChI=1S/C10H12N6O3/c1-5-6(2)19-8(14-5)4-12-9-7(16(17)18)3-13-10(11)15-9/h3H,4H2,1-2H3,(H3,11,12,13,15)
InChIKeyRRAWZRYZEFTBSK-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.18
Rot. Bonds4

About 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 106378852) has the molecular formula C10H12N6O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID106378852
Molecular FormulaC10H12N6O3
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nc(CNc2nc(N)ncc2[N+](=O)[O-])oc1C
InChIInChI=1S/C10H12N6O3/c1-5-6(2)19-8(14-5)4-12-9-7(16(17)18)3-13-10(11)15-9/h3H,4H2,1-2H3,(H3,11,12,13,15)
InChIKeyRRAWZRYZEFTBSK-UHFFFAOYSA-N
XLogP1.18
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.18
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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 106379036
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 106378825
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 114181114
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
2-chloro-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrimidine-4,5-diamine
CID 106369962
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 114044720
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-4-nitropyridin-2-amine
CID 106379059
2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol
CID 141313147

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine (CID 106378852) is 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1nc(CNc2nc(N)ncc2[N+](=O)[O-])oc1C.
What is the InChIKey of 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is RRAWZRYZEFTBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3/c1-5-6(2)19-8(14-5)4-12-9-7(16(17)18)3-13-10(11)15-9/h3H,4H2,1-2H3,(H3,11,12,13,15).
What are the key properties of 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 264.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 106378852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).