2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol

C14H18N6O3 — CID 3788979

IUPAC2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(CNc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1
InChIInChI=1S/C14H18N6O3/c1-9-2-4-10(5-3-9)8-17-14-18-12(15)11(20(22)23)13(19-14)16-6-7-21/h2-5,21H,6-8H2,1H3,(H4,15,16,17,18,19)
InChIKeyKVQKGENMKPNGHU-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.29
Rot. Bonds7

About 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol

2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3788979) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3788979
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(CNc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1
InChIInChI=1S/C14H18N6O3/c1-9-2-4-10(5-3-9)8-17-14-18-12(15)11(20(22)23)13(19-14)16-6-7-21/h2-5,21H,6-8H2,1H3,(H4,15,16,17,18,19)
InChIKeyKVQKGENMKPNGHU-UHFFFAOYSA-N
XLogP1.29
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Rescovitine
CID 46881287
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
2-[[6-Amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3426487
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-[[6-Amino-2-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3607003
2-[[6-Amino-2-(3-methylanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 3709524
2-[[6-Amino-5-nitro-2-(phenethylamino)pyrimidin-4-yl]amino]ethanol
CID 3785358
N~4~-benzyl-5-nitro-N~2~-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3812374
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813865
{4-Amino-5-nitro-6-[benzylamino]pyrimidin-2-yl}methylphenylamine
CID 3839729

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol (CID 3788979) is 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol is Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1.
What is the InChIKey of 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is KVQKGENMKPNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-9-2-4-10(5-3-9)8-17-14-18-12(15)11(20(22)23)13(19-14)16-6-7-21/h2-5,21H,6-8H2,1H3,(H4,15,16,17,18,19).
What are the key properties of 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 318.34 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3788979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).