4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine

C12H17ClN4 — CID 113336405

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Cl)c(N2CC3CCCC3C2)n1
InChIInChI=1S/C12H17ClN4/c1-14-12-15-5-10(13)11(16-12)17-6-8-3-2-4-9(8)7-17/h5,8-9H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyVDMDYZHLGPDAAW-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.41
Rot. Bonds2

About 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine (PubChem CID 113336405) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine
PubChem CID113336405
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Cl)c(N2CC3CCCC3C2)n1
InChIInChI=1S/C12H17ClN4/c1-14-12-15-5-10(13)11(16-12)17-6-8-3-2-4-9(8)7-17/h5,8-9H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyVDMDYZHLGPDAAW-UHFFFAOYSA-N
XLogP2.41
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine (CID 113336405) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine is CNc1ncc(Cl)c(N2CC3CCCC3C2)n1.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine?
The InChIKey is VDMDYZHLGPDAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-14-12-15-5-10(13)11(16-12)17-6-8-3-2-4-9(8)7-17/h5,8-9H,2-4,6-7H2,1H3,(H,14,15,16).
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine has a molecular weight of 252.75 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 113336405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).