2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane

C19H27N5O — CID 143297560

IUPAC2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane
SMILESCC.CC/C=C\c1nc(Nc2nc3c(c(=O)[nH]2)CCC3)nc(C)c1C
InChIInChI=1S/C17H21N5O.C2H6/c1-4-5-8-13-10(2)11(3)18-16(19-13)22-17-20-14-9-6-7-12(14)15(23)21-17;1-2/h5,8H,4,6-7,9H2,1-3H3,(H2,18,19,20,21,22,23);1-2H3/b8-5-;
InChIKeyLQKHOXYCCIIFFH-HGKIGUAWSA-N
MW341.46 g/mol
LogP3.86
Rot. Bonds4

About 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane

2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane (PubChem CID 143297560) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane
PubChem CID143297560
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane
SMILESCC.CC/C=C\c1nc(Nc2nc3c(c(=O)[nH]2)CCC3)nc(C)c1C
InChIInChI=1S/C17H21N5O.C2H6/c1-4-5-8-13-10(2)11(3)18-16(19-13)22-17-20-14-9-6-7-12(14)15(23)21-17;1-2/h5,8H,4,6-7,9H2,1-3H3,(H2,18,19,20,21,22,23);1-2H3/b8-5-;
InChIKeyLQKHOXYCCIIFFH-HGKIGUAWSA-N
XLogP3.86
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane?
The IUPAC name of 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane (CID 143297560) is 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane.
What is the SMILES notation for 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane?
The canonical SMILES for 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane is CC.CC/C=C\c1nc(Nc2nc3c(c(=O)[nH]2)CCC3)nc(C)c1C.
What is the InChIKey of 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane?
The InChIKey is LQKHOXYCCIIFFH-HGKIGUAWSA-N. The full InChI is InChI=1S/C17H21N5O.C2H6/c1-4-5-8-13-10(2)11(3)18-16(19-13)22-17-20-14-9-6-7-12(14)15(23)21-17;1-2/h5,8H,4,6-7,9H2,1-3H3,(H2,18,19,20,21,22,23);1-2H3/b8-5-;.
What are the key properties of 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane?
2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane has a molecular weight of 341.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-but-1-enyl]-5,6-dimethylpyrimidin-2-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;ethane is sourced from PubChem (CID 143297560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).