6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine

C9H8ClN5O3 — CID 62101050

IUPAC6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1cc(CNc2ncnc(Cl)c2[N+](=O)[O-])no1
InChIInChI=1S/C9H8ClN5O3/c1-5-2-6(14-18-5)3-11-9-7(15(16)17)8(10)12-4-13-9/h2,4H,3H2,1H3,(H,11,12,13)
InChIKeyRXXKHLUXDYNNRL-UHFFFAOYSA-N
MW269.65 g/mol
LogP1.95
Rot. Bonds4

About 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine

6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 62101050) has the molecular formula C9H8ClN5O3 and a molecular weight of 269.65 g/mol. Its IUPAC name is 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
PubChem CID62101050
Molecular FormulaC9H8ClN5O3
Molecular Weight269.65 g/mol
Exact Mass269.03
IUPAC Name6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1cc(CNc2ncnc(Cl)c2[N+](=O)[O-])no1
InChIInChI=1S/C9H8ClN5O3/c1-5-2-6(14-18-5)3-11-9-7(15(16)17)8(10)12-4-13-9/h2,4H,3H2,1H3,(H,11,12,13)
InChIKeyRXXKHLUXDYNNRL-UHFFFAOYSA-N
XLogP1.95
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-hydrazinyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 80902807
6-chloro-5-ethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
CID 63730016
6-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 79238315
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 65245310
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779975
6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478898
6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106194072
6-N,5-diethyl-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 80813575
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80814125
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 47406152

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine (CID 62101050) is 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine is Cc1cc(CNc2ncnc(Cl)c2[N+](=O)[O-])no1.
What is the InChIKey of 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is RXXKHLUXDYNNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O3/c1-5-2-6(14-18-5)3-11-9-7(15(16)17)8(10)12-4-13-9/h2,4H,3H2,1H3,(H,11,12,13).
What are the key properties of 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 269.65 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).