2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol

C9H14N6O3 — CID 4045169

IUPAC2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C9H14N6O3/c1-2-3-12-9-13-7(10)6(15(17)18)8(14-9)11-4-5-16/h2,16H,1,3-5H2,(H4,10,11,12,13,14)
InChIKeyKOPAYQSKJFWXCD-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.03
Rot. Bonds7

About 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol

2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol (PubChem CID 4045169) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol
PubChem CID4045169
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C9H14N6O3/c1-2-3-12-9-13-7(10)6(15(17)18)8(14-9)11-4-5-16/h2,16H,1,3-5H2,(H4,10,11,12,13,14)
InChIKeyKOPAYQSKJFWXCD-UHFFFAOYSA-N
XLogP-0.03
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol with MolForge

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Related Compounds

2-[[6-Amino-2-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3435197
4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 5034852
2-(6-Amino-2-dimethylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 3576822
2-[[6-Amino-2-[3-(dimethylamino)propylamino]-5-nitro-4-pyrimidinyl]amino]ethanol
CID 4268417
2-(6-Amino-2-diethylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 3632941
2-[[6-Amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3380812
2-[[6-Amino-2-[3-(diethylamino)propylamino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 3540782
2-[[4-Amino-6-(cyclohexylamino)-5-nitropyrimidin-2-yl]amino]ethanol
CID 3693095
2-[[6-Amino-2-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3898523
2-{[4-Amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino}ethanol
CID 4430791
2-(6-Amino-2-methylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 3920766
2-({6-Amino-2-[(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl}amino)ethan-1-ol
CID 4212568

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol (CID 4045169) is 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol is C=CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is KOPAYQSKJFWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O3/c1-2-3-12-9-13-7(10)6(15(17)18)8(14-9)11-4-5-16/h2,16H,1,3-5H2,(H4,10,11,12,13,14).
What are the key properties of 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol?
2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 254.25 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-5-nitro-2-(prop-2-enylamino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 4045169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).