(4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one

C10H16N2O — CID 90089642

IUPAC(4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one
SMILESCC(C)C1=N[C@H]2CCC[C@H]2C(=O)N1
InChIInChI=1S/C10H16N2O/c1-6(2)9-11-8-5-3-4-7(8)10(13)12-9/h6-8H,3-5H2,1-2H3,(H,11,12,13)/t7-,8+/m1/s1
InChIKeyQICMJSHTNLKQFX-SFYZADRCSA-N
MW180.25 g/mol
LogP1.34
Rot. Bonds1

About (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one

(4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 90089642) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one
PubChem CID90089642
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one
SMILESCC(C)C1=N[C@H]2CCC[C@H]2C(=O)N1
InChIInChI=1S/C10H16N2O/c1-6(2)9-11-8-5-3-4-7(8)10(13)12-9/h6-8H,3-5H2,1-2H3,(H,11,12,13)/t7-,8+/m1/s1
InChIKeyQICMJSHTNLKQFX-SFYZADRCSA-N
XLogP1.34
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one (CID 90089642) is (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one is CC(C)C1=N[C@H]2CCC[C@H]2C(=O)N1.
What is the InChIKey of (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is QICMJSHTNLKQFX-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16N2O/c1-6(2)9-11-8-5-3-4-7(8)10(13)12-9/h6-8H,3-5H2,1-2H3,(H,11,12,13)/t7-,8+/m1/s1.
What are the key properties of (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one?
(4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 180.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-2-propan-2-yl-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 90089642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).