[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine

C13H22N4S — CID 56711428

IUPAC[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine
SMILESCCCSc1ncc(CN2CCC(CN)C2)cn1
InChIInChI=1S/C13H22N4S/c1-2-5-18-13-15-7-12(8-16-13)10-17-4-3-11(6-14)9-17/h7-8,11H,2-6,9-10,14H2,1H3
InChIKeyPNDZGPNGLNJJSJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.76
Rot. Bonds6

About [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine

[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine (PubChem CID 56711428) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine
PubChem CID56711428
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine
SMILESCCCSc1ncc(CN2CCC(CN)C2)cn1
InChIInChI=1S/C13H22N4S/c1-2-5-18-13-15-7-12(8-16-13)10-17-4-3-11(6-14)9-17/h7-8,11H,2-6,9-10,14H2,1H3
InChIKeyPNDZGPNGLNJJSJ-UHFFFAOYSA-N
XLogP1.76
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-piperidin-1-yl-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 46963072
5-Methyl-4-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-amine
CID 72872800
2-[2-(Cyclopentylsulfanyl)pyrimidin-5-yl]ethan-1-amine
CID 104226386
2-{[2-(Propylthio)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane
CID 56712606
7-{[2-(Propylthio)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
CID 56757294
rel-(3aS,6aS)-1-{[2-(propylthio)-5-pyrimidinyl]methyl}octahydropyrrolo[3,4-b]pyrrole dihydrochloride
CID 70748701
N'-[[2-(2,2-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 21697991
N'-[[2-(2,2,2-trifluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 21698197
1-Cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine
CID 88777541
6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-amine
CID 134591321
(4aR)-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydro-2H-pyrrolo[3,4-d][1,3]thiazin-2-amine
CID 175765632
4-Pyrimidinamine, 2-(ethylthio)-5-methyl-
CID 598029

Frequently Asked Questions

What is the IUPAC name of [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine (CID 56711428) is [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine is CCCSc1ncc(CN2CCC(CN)C2)cn1.
What is the InChIKey of [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is PNDZGPNGLNJJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-2-5-18-13-15-7-12(8-16-13)10-17-4-3-11(6-14)9-17/h7-8,11H,2-6,9-10,14H2,1H3.
What are the key properties of [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine?
[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 266.41 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 56711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).