5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

C16H27N5O3S — CID 135119831

IUPAC5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCCN(Cc2cnc(NCC3CCCO3)nc2)CC1
InChIInChI=1S/C16H27N5O3S/c1-25(22,23)21-6-3-5-20(7-8-21)13-14-10-17-16(18-11-14)19-12-15-4-2-9-24-15/h10-11,15H,2-9,12-13H2,1H3,(H,17,18,19)
InChIKeyYSQRKFDGHYLADE-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.53
Rot. Bonds6

About 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 135119831) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID135119831
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCCN(Cc2cnc(NCC3CCCO3)nc2)CC1
InChIInChI=1S/C16H27N5O3S/c1-25(22,23)21-6-3-5-20(7-8-21)13-14-10-17-16(18-11-14)19-12-15-4-2-9-24-15/h10-11,15H,2-9,12-13H2,1H3,(H,17,18,19)
InChIKeyYSQRKFDGHYLADE-UHFFFAOYSA-N
XLogP0.53
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99941314
5-[[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99948728
5-(2-azaspiro[4.4]nonan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99930314
5-(2-azaspiro[4.4]nonan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99930315
5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124679926
N-(oxolan-2-ylmethyl)-5-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylmethyl)pyrimidin-2-amine
CID 72887651
5-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine;dihydrochloride
CID 154904060
5-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99931126
[1-ethyl-5-[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-5-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanol
CID 99930900
morpholin-4-yl-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109252032
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (CID 135119831) is 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is CS(=O)(=O)N1CCCN(Cc2cnc(NCC3CCCO3)nc2)CC1.
What is the InChIKey of 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is YSQRKFDGHYLADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-25(22,23)21-6-3-5-20(7-8-21)13-14-10-17-16(18-11-14)19-12-15-4-2-9-24-15/h10-11,15H,2-9,12-13H2,1H3,(H,17,18,19).
What are the key properties of 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 369.49 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 135119831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).