3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide

C10H12ClN5O3 — CID 79401733

IUPAC3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
SMILESO=C(CCNc1ncnc(Cl)c1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C10H12ClN5O3/c11-9-8(16(18)19)10(14-5-13-9)12-4-3-7(17)15-6-1-2-6/h5-6H,1-4H2,(H,15,17)(H,12,13,14)
InChIKeyJNNLBBZHSDSDOE-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.12
Rot. Bonds6

About 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide

3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide (PubChem CID 79401733) has the molecular formula C10H12ClN5O3 and a molecular weight of 285.69 g/mol. Its IUPAC name is 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
PubChem CID79401733
Molecular FormulaC10H12ClN5O3
Molecular Weight285.69 g/mol
Exact Mass285.06
IUPAC Name3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
SMILESO=C(CCNc1ncnc(Cl)c1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C10H12ClN5O3/c11-9-8(16(18)19)10(14-5-13-9)12-4-3-7(17)15-6-1-2-6/h5-6H,1-4H2,(H,15,17)(H,12,13,14)
InChIKeyJNNLBBZHSDSDOE-UHFFFAOYSA-N
XLogP1.12
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 80849403
N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-N-cyclopropylpropanamide
CID 79401201
3-(3-chloro-2-nitroanilino)-N-cyclopropylpropanamide
CID 104836022
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
N-cyclopropyl-3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]propanamide
CID 80922661
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114516456
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
N-cyclopropyl-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321580
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide?
The IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide (CID 79401733) is 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide is O=C(CCNc1ncnc(Cl)c1[N+](=O)[O-])NC1CC1.
What is the InChIKey of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide?
The InChIKey is JNNLBBZHSDSDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O3/c11-9-8(16(18)19)10(14-5-13-9)12-4-3-7(17)15-6-1-2-6/h5-6H,1-4H2,(H,15,17)(H,12,13,14).
What are the key properties of 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide?
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide has a molecular weight of 285.69 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide is sourced from PubChem (CID 79401733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).