2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol

C20H28ClN3O — CID 67869536

IUPAC2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol
SMILESCCc1ncnc(NC(CO)c2ccc(C(C)(CC)CC)cc2)c1Cl
InChIInChI=1S/C20H28ClN3O/c1-5-16-18(21)19(23-13-22-16)24-17(12-25)14-8-10-15(11-9-14)20(4,6-2)7-3/h8-11,13,17,25H,5-7,12H2,1-4H3,(H,22,23,24)
InChIKeySEYKECQRSFVBTO-UHFFFAOYSA-N
MW361.92 g/mol
LogP4.92
Rot. Bonds8

About 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol

2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol (PubChem CID 67869536) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol
PubChem CID67869536
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol
SMILESCCc1ncnc(NC(CO)c2ccc(C(C)(CC)CC)cc2)c1Cl
InChIInChI=1S/C20H28ClN3O/c1-5-16-18(21)19(23-13-22-16)24-17(12-25)14-8-10-15(11-9-14)20(4,6-2)7-3/h8-11,13,17,25H,5-7,12H2,1-4H3,(H,22,23,24)
InChIKeySEYKECQRSFVBTO-UHFFFAOYSA-N
XLogP4.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol?
The IUPAC name of 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol (CID 67869536) is 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol.
What is the SMILES notation for 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol?
The canonical SMILES for 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol is CCc1ncnc(NC(CO)c2ccc(C(C)(CC)CC)cc2)c1Cl.
What is the InChIKey of 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol?
The InChIKey is SEYKECQRSFVBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O/c1-5-16-18(21)19(23-13-22-16)24-17(12-25)14-8-10-15(11-9-14)20(4,6-2)7-3/h8-11,13,17,25H,5-7,12H2,1-4H3,(H,22,23,24).
What are the key properties of 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol?
2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol has a molecular weight of 361.92 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-2-[4-(3-methylpentan-3-yl)phenyl]ethanol is sourced from PubChem (CID 67869536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).