5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

C19H22N4OS — CID 131898849

IUPAC5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESc1cc2cc(CNCc3cnc(NCC4CCCO4)nc3)ccc2s1
InChIInChI=1S/C19H22N4OS/c1-2-17(24-6-1)13-23-19-21-11-15(12-22-19)10-20-9-14-3-4-18-16(8-14)5-7-25-18/h3-5,7-8,11-12,17,20H,1-2,6,9-10,13H2,(H,21,22,23)
InChIKeyCFLKENVVPXTXCE-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.57
Rot. Bonds7

About 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 131898849) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID131898849
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESc1cc2cc(CNCc3cnc(NCC4CCCO4)nc3)ccc2s1
InChIInChI=1S/C19H22N4OS/c1-2-17(24-6-1)13-23-19-21-11-15(12-22-19)10-20-9-14-3-4-18-16(8-14)5-7-25-18/h3-5,7-8,11-12,17,20H,1-2,6,9-10,13H2,(H,21,22,23)
InChIKeyCFLKENVVPXTXCE-UHFFFAOYSA-N
XLogP3.57
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99937942
5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99937943
N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 129009406
5-[[methyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99954992
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
2-(oxolan-2-ylmethylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109252524
5-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99943881
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
1-(oxan-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 61284247
4-N,6-N-bis(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857188

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (CID 131898849) is 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is c1cc2cc(CNCc3cnc(NCC4CCCO4)nc3)ccc2s1.
What is the InChIKey of 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is CFLKENVVPXTXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-2-17(24-6-1)13-23-19-21-11-15(12-22-19)10-20-9-14-3-4-18-16(8-14)5-7-25-18/h3-5,7-8,11-12,17,20H,1-2,6,9-10,13H2,(H,21,22,23).
What are the key properties of 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 354.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 131898849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).