(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C17H22N4O3 — CID 71861501

IUPAC(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCCc1cc(N[C@H](CO)C(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H22N4O3/c1-4-13-9-16(19-15(10-22)11(2)3)20-17(18-13)12-5-7-14(8-6-12)21(23)24/h5-9,11,15,22H,4,10H2,1-3H3,(H,18,19,20)/t15-/m1/s1
InChIKeyWWWSFZLRDMLZIB-OAHLLOKOSA-N
MW330.39 g/mol
LogP3.04
Rot. Bonds7

About (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 71861501) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID71861501
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCCc1cc(N[C@H](CO)C(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H22N4O3/c1-4-13-9-16(19-15(10-22)11(2)3)20-17(18-13)12-5-7-14(8-6-12)21(23)24/h5-9,11,15,22H,4,10H2,1-3H3,(H,18,19,20)/t15-/m1/s1
InChIKeyWWWSFZLRDMLZIB-OAHLLOKOSA-N
XLogP3.04
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.04
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

(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 100670022
6-ethyl-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133378132
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
CID 133278074
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
6-ethyl-N-[1-(4-methylmorpholin-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386487
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385417
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 51120770
1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 133274792
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol
CID 60567641
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133459088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 71861501) is (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CCc1cc(N[C@H](CO)C(C)C)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is WWWSFZLRDMLZIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-13-9-16(19-15(10-22)11(2)3)20-17(18-13)12-5-7-14(8-6-12)21(23)24/h5-9,11,15,22H,4,10H2,1-3H3,(H,18,19,20)/t15-/m1/s1.
What are the key properties of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 330.39 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 71861501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).