N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine

C14H23N5OS — CID 128844019

IUPACN-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine
SMILESc1nc(NCC2CNCCCO2)cc(N2CCSCC2)n1
InChIInChI=1S/C14H23N5OS/c1-2-15-9-12(20-5-1)10-16-13-8-14(18-11-17-13)19-3-6-21-7-4-19/h8,11-12,15H,1-7,9-10H2,(H,16,17,18)
InChIKeyIKIVBTVUHUSKJM-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.82
Rot. Bonds4

About N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine

N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine (PubChem CID 128844019) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine
PubChem CID128844019
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC NameN-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine
SMILESc1nc(NCC2CNCCCO2)cc(N2CCSCC2)n1
InChIInChI=1S/C14H23N5OS/c1-2-15-9-12(20-5-1)10-16-13-8-14(18-11-17-13)19-3-6-21-7-4-19/h8,11-12,15H,1-7,9-10H2,(H,16,17,18)
InChIKeyIKIVBTVUHUSKJM-UHFFFAOYSA-N
XLogP0.82
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 138033732
N-[(4-methylmorpholin-2-yl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133280984
6-N-(oxolan-2-ylmethyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 77233652
4-N,6-N-bis(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857188
N-[(2R,3R)-2-phenyloxolan-3-yl]-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 129479485
4-(morpholin-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136979022
6-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 50830645
5-methyl-N-(morpholin-2-ylmethyl)pyridazin-3-amine
CID 106550259
2-morpholin-2-yl-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 70787883
N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 84590308
N-(morpholin-2-ylmethyl)-4-propan-2-ylpyridin-2-amine
CID 130369631
N-[(4-bromothiophen-2-yl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133297295

Frequently Asked Questions

What is the IUPAC name of N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine (CID 128844019) is N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine is c1nc(NCC2CNCCCO2)cc(N2CCSCC2)n1.
What is the InChIKey of N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine?
The InChIKey is IKIVBTVUHUSKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-2-15-9-12(20-5-1)10-16-13-8-14(18-11-17-13)19-3-6-21-7-4-19/h8,11-12,15H,1-7,9-10H2,(H,16,17,18).
What are the key properties of N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine?
N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine has a molecular weight of 309.44 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-oxazepan-2-ylmethyl)-6-thiomorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 128844019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).