(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol

C20H29N5O3 — CID 100670022

IUPAC(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCCc1cc(N[C@@H](CO)CCN(CC)CC)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H29N5O3/c1-4-16-13-19(21-17(14-26)11-12-24(5-2)6-3)23-20(22-16)15-7-9-18(10-8-15)25(27)28/h7-10,13,17,26H,4-6,11-12,14H2,1-3H3,(H,21,22,23)/t17-/m1/s1
InChIKeyOFSWBDQBBJUCTQ-QGZVFWFLSA-N
MW387.48 g/mol
LogP3.12
Rot. Bonds11

About (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol

(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 100670022) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
PubChem CID100670022
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCCc1cc(N[C@@H](CO)CCN(CC)CC)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H29N5O3/c1-4-16-13-19(21-17(14-26)11-12-24(5-2)6-3)23-20(22-16)15-7-9-18(10-8-15)25(27)28/h7-10,13,17,26H,4-6,11-12,14H2,1-3H3,(H,21,22,23)/t17-/m1/s1
InChIKeyOFSWBDQBBJUCTQ-QGZVFWFLSA-N
XLogP3.12
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-methylbutan-1-ol
CID 71861501
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
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-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133378132
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
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
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol (CID 100670022) is (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol is CCc1cc(N[C@@H](CO)CCN(CC)CC)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is OFSWBDQBBJUCTQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-4-16-13-19(21-17(14-26)11-12-24(5-2)6-3)23-20(22-16)15-7-9-18(10-8-15)25(27)28/h7-10,13,17,26H,4-6,11-12,14H2,1-3H3,(H,21,22,23)/t17-/m1/s1.
What are the key properties of (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 387.48 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 100670022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).