1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one

C20H28N6O — CID 127974322

IUPAC1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one
SMILESCCn1ccnc(N2CCC(Nc3ncnc4c3CCCCC4)CC2)c1=O
InChIInChI=1S/C20H28N6O/c1-2-25-13-10-21-19(20(25)27)26-11-8-15(9-12-26)24-18-16-6-4-3-5-7-17(16)22-14-23-18/h10,13-15H,2-9,11-12H2,1H3,(H,22,23,24)
InChIKeySWWQVKAWRLKBBF-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.40
Rot. Bonds4

About 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one

1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one (PubChem CID 127974322) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one
PubChem CID127974322
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one
SMILESCCn1ccnc(N2CCC(Nc3ncnc4c3CCCCC4)CC2)c1=O
InChIInChI=1S/C20H28N6O/c1-2-25-13-10-21-19(20(25)27)26-11-8-15(9-12-26)24-18-16-6-4-3-5-7-17(16)22-14-23-18/h10,13-15H,2-9,11-12H2,1H3,(H,22,23,24)
InChIKeySWWQVKAWRLKBBF-UHFFFAOYSA-N
XLogP2.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one?
The IUPAC name of 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one (CID 127974322) is 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one.
What is the SMILES notation for 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one?
The canonical SMILES for 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one is CCn1ccnc(N2CCC(Nc3ncnc4c3CCCCC4)CC2)c1=O.
What is the InChIKey of 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one?
The InChIKey is SWWQVKAWRLKBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-2-25-13-10-21-19(20(25)27)26-11-8-15(9-12-26)24-18-16-6-4-3-5-7-17(16)22-14-23-18/h10,13-15H,2-9,11-12H2,1H3,(H,22,23,24).
What are the key properties of 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one?
1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one has a molecular weight of 368.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)piperidin-1-yl]pyrazin-2-one is sourced from PubChem (CID 127974322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).