4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane

C24H37N3OS — CID 143741449

IUPAC4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane
SMILESCC.CC.CSC1(c2cc(N3CCOCC3)nc(-c3ccc(C)c(C)c3)n2)CC1
InChIInChI=1S/C20H25N3OS.2C2H6/c1-14-4-5-16(12-15(14)2)19-21-17(20(25-3)6-7-20)13-18(22-19)23-8-10-24-11-9-23;2*1-2/h4-5,12-13H,6-11H2,1-3H3;2*1-2H3
InChIKeyWJEARBHYNMKQJD-UHFFFAOYSA-N
MW415.65 g/mol
LogP6.00
Rot. Bonds4

About 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane

4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane (PubChem CID 143741449) has the molecular formula C24H37N3OS and a molecular weight of 415.65 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane.

Molecular Properties

Compound Name4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane
PubChem CID143741449
Molecular FormulaC24H37N3OS
Molecular Weight415.65 g/mol
Exact Mass415.27
IUPAC Name4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane
SMILESCC.CC.CSC1(c2cc(N3CCOCC3)nc(-c3ccc(C)c(C)c3)n2)CC1
InChIInChI=1S/C20H25N3OS.2C2H6/c1-14-4-5-16(12-15(14)2)19-21-17(20(25-3)6-7-20)13-18(22-19)23-8-10-24-11-9-23;2*1-2/h4-5,12-13H,6-11H2,1-3H3;2*1-2H3
InChIKeyWJEARBHYNMKQJD-UHFFFAOYSA-N
XLogP6.00
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.65
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]pyridin-2-amine
CID 143742055
4-[4-[1-(2,4-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741509
4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline
CID 143741656
4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741649
N-methyl-4-[4-morpholin-4-yl-6-(1-pyridin-2-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline
CID 143741508
1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea
CID 143741721
1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
CID 143741386
4-[2-chloro-6-(1-ethylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine
CID 143741738
1-[4-[4-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 143741410
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143633077
4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid
CID 69163733

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane?
The IUPAC name of 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane (CID 143741449) is 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane.
What is the SMILES notation for 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane?
The canonical SMILES for 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane is CC.CC.CSC1(c2cc(N3CCOCC3)nc(-c3ccc(C)c(C)c3)n2)CC1.
What is the InChIKey of 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane?
The InChIKey is WJEARBHYNMKQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS.2C2H6/c1-14-4-5-16(12-15(14)2)19-21-17(20(25-3)6-7-20)13-18(22-19)23-8-10-24-11-9-23;2*1-2/h4-5,12-13H,6-11H2,1-3H3;2*1-2H3.
What are the key properties of 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane?
4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane has a molecular weight of 415.65 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane is sourced from PubChem (CID 143741449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).