acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

C21H33N5O5S — CID 177232954

IUPACacetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESC#C.CC1(C)Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2NC1=O.OC1CCCC1
InChIInChI=1S/C14H21N5O4S.C5H10O.C2H2/c1-14(2)12(20)17-11-10(23-14)8-15-13(18-11)16-9-4-6-19(7-5-9)24(3,21)22;6-5-3-1-2-4-5;1-2/h8-9H,4-7H2,1-3H3,(H2,15,16,17,18,20);5-6H,1-4H2;1-2H
InChIKeyHBCSPEABMKZLGO-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.59
Rot. Bonds3

About acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 177232954) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Nameacetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID177232954
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Nameacetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESC#C.CC1(C)Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2NC1=O.OC1CCCC1
InChIInChI=1S/C14H21N5O4S.C5H10O.C2H2/c1-14(2)12(20)17-11-10(23-14)8-15-13(18-11)16-9-4-6-19(7-5-9)24(3,21)22;6-5-3-1-2-4-5;1-2/h8-9H,4-7H2,1-3H3,(H2,15,16,17,18,20);5-6H,1-4H2;1-2H
InChIKeyHBCSPEABMKZLGO-UHFFFAOYSA-N
XLogP1.59
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-(1-hydroxy-2-methylpropan-2-yl)-6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232970
6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232902
6,6-dimethyl-8-(6-methyl-2-pyridinyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232929
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167089967
cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090086
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
8-[(4S,7R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170268236
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090100

Frequently Asked Questions

What is the IUPAC name of acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (CID 177232954) is acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is C#C.CC1(C)Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2NC1=O.OC1CCCC1.
What is the InChIKey of acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is HBCSPEABMKZLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4S.C5H10O.C2H2/c1-14(2)12(20)17-11-10(23-14)8-15-13(18-11)16-9-4-6-19(7-5-9)24(3,21)22;6-5-3-1-2-4-5;1-2/h8-9H,4-7H2,1-3H3,(H2,15,16,17,18,20);5-6H,1-4H2;1-2H.
What are the key properties of acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 467.59 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;cyclopentanol;6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 177232954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).