2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide

C12H20N6O3 — CID 106347443

IUPAC2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCCNc1nc(C)c([N+](=O)[O-])c(NC(C(N)=O)C(C)C)n1
InChIInChI=1S/C12H20N6O3/c1-5-14-12-15-7(4)9(18(20)21)11(17-12)16-8(6(2)3)10(13)19/h6,8H,5H2,1-4H3,(H2,13,19)(H2,14,15,16,17)
InChIKeyIDKIAEQSYHPBJM-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.05
Rot. Bonds7

About 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide

2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide (PubChem CID 106347443) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide
PubChem CID106347443
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCCNc1nc(C)c([N+](=O)[O-])c(NC(C(N)=O)C(C)C)n1
InChIInChI=1S/C12H20N6O3/c1-5-14-12-15-7(4)9(18(20)21)11(17-12)16-8(6(2)3)10(13)19/h6,8H,5H2,1-4H3,(H2,13,19)(H2,14,15,16,17)
InChIKeyIDKIAEQSYHPBJM-UHFFFAOYSA-N
XLogP1.05
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide (CID 106347443) is 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide is CCNc1nc(C)c([N+](=O)[O-])c(NC(C(N)=O)C(C)C)n1.
What is the InChIKey of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide?
The InChIKey is IDKIAEQSYHPBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-5-14-12-15-7(4)9(18(20)21)11(17-12)16-8(6(2)3)10(13)19/h6,8H,5H2,1-4H3,(H2,13,19)(H2,14,15,16,17).
What are the key properties of 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide?
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide has a molecular weight of 296.33 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 106347443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).