4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine

C22H24N4OS — CID 18327482

IUPAC4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESCOc1cccc(Sc2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1
InChIInChI=1S/C22H24N4OS/c1-27-19-8-5-9-20(15-19)28-21-10-11-23-22(25-21)24-18-7-4-6-17(14-18)16-26-12-2-3-13-26/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,23,24,25)
InChIKeyKGQMJWRNTYDXRM-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.98
Rot. Bonds7

About 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine

4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 18327482) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
PubChem CID18327482
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESCOc1cccc(Sc2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1
InChIInChI=1S/C22H24N4OS/c1-27-19-8-5-9-20(15-19)28-21-10-11-23-22(25-21)24-18-7-4-6-17(14-18)16-26-12-2-3-13-26/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,23,24,25)
InChIKeyKGQMJWRNTYDXRM-UHFFFAOYSA-N
XLogP4.98
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]methanol;hydrochloride
CID 18794206
2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491552
N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine
CID 18327464
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
6-[(3,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345905
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine (CID 18327482) is 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine is COc1cccc(Sc2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is KGQMJWRNTYDXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-27-19-8-5-9-20(15-19)28-21-10-11-23-22(25-21)24-18-7-4-6-17(14-18)16-26-12-2-3-13-26/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,23,24,25).
What are the key properties of 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine?
4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 392.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 18327482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).