2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol

C17H21ClN4O2 — CID 126430107

IUPAC2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
SMILESOCCNc1nc(NCc2cccc(Cl)c2)cc([C@@H]2CCOC2)n1
InChIInChI=1S/C17H21ClN4O2/c18-14-3-1-2-12(8-14)10-20-16-9-15(13-4-7-24-11-13)21-17(22-16)19-5-6-23/h1-3,8-9,13,23H,4-7,10-11H2,(H2,19,20,21,22)/t13-/m1/s1
InChIKeySDONUCPIRMXPEX-CYBMUJFWSA-N
MW348.83 g/mol
LogP2.65
Rot. Bonds7

About 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol

2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 126430107) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
PubChem CID126430107
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
SMILESOCCNc1nc(NCc2cccc(Cl)c2)cc([C@@H]2CCOC2)n1
InChIInChI=1S/C17H21ClN4O2/c18-14-3-1-2-12(8-14)10-20-16-9-15(13-4-7-24-11-13)21-17(22-16)19-5-6-23/h1-3,8-9,13,23H,4-7,10-11H2,(H2,19,20,21,22)/t13-/m1/s1
InChIKeySDONUCPIRMXPEX-CYBMUJFWSA-N
XLogP2.65
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol with MolForge

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Related Compounds

2-[[4-[(3-methyl-2-pyridinyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 119068356
2-[[4-(1H-indol-2-ylmethylamino)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126428211
2-[[4-(oxan-4-ylmethylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 119061466
2-[[4-[(3S)-oxolan-3-yl]-6-(quinolin-4-ylmethylamino)pyrimidin-2-yl]amino]ethanol
CID 126451520
2-[[4-(cyclohexylamino)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126430425
2-[[4-(oxolan-3-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]amino]ethanol
CID 119069260
2-[[4-[(3S)-oxolan-3-yl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]ethanol
CID 126446619
2-[[4-[(3-ethylimidazol-4-yl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 119068065
2-[[4-[(1-methylpiperidin-4-yl)methylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126440634
1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126436421
2-[[4-[(3R)-oxolan-3-yl]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol
CID 126451906
2-[[4-[2-(3-methylthiophen-2-yl)ethylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 118765909

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol (CID 126430107) is 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol is OCCNc1nc(NCc2cccc(Cl)c2)cc([C@@H]2CCOC2)n1.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is SDONUCPIRMXPEX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-14-3-1-2-12(8-14)10-20-16-9-15(13-4-7-24-11-13)21-17(22-16)19-5-6-23/h1-3,8-9,13,23H,4-7,10-11H2,(H2,19,20,21,22)/t13-/m1/s1.
What are the key properties of 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 348.83 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 126430107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).