4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal

C14H18N4O4 — CID 174424261

IUPAC4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal
SMILESCc1nc(NC2CCCC2)nc(CCC(=O)C=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-9-13(18(21)22)12(7-6-11(20)8-19)17-14(15-9)16-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,15,16,17)
InChIKeyDQKDQTHRICCHLB-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.75
Rot. Bonds7

About 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal

4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal (PubChem CID 174424261) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal.

Molecular Properties

Compound Name4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal
PubChem CID174424261
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal
SMILESCc1nc(NC2CCCC2)nc(CCC(=O)C=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-9-13(18(21)22)12(7-6-11(20)8-19)17-14(15-9)16-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,15,16,17)
InChIKeyDQKDQTHRICCHLB-UHFFFAOYSA-N
XLogP1.75
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal?
The IUPAC name of 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal (CID 174424261) is 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal.
What is the SMILES notation for 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal?
The canonical SMILES for 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal is Cc1nc(NC2CCCC2)nc(CCC(=O)C=O)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal?
The InChIKey is DQKDQTHRICCHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9-13(18(21)22)12(7-6-11(20)8-19)17-14(15-9)16-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal?
4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal has a molecular weight of 306.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylamino)-6-methyl-5-nitropyrimidin-4-yl]-2-oxobutanal is sourced from PubChem (CID 174424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).