2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile

C15H20ClN5 — CID 86704469

IUPAC2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile
SMILESCC1(C)CC(Nc2nc(Cl)ncc2C#N)CC2CCCN21
InChIInChI=1S/C15H20ClN5/c1-15(2)7-11(6-12-4-3-5-21(12)15)19-13-10(8-17)9-18-14(16)20-13/h9,11-12H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyKXEWSJYPLLUDNQ-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.82
Rot. Bonds2

About 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile

2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 86704469) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile
PubChem CID86704469
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile
SMILESCC1(C)CC(Nc2nc(Cl)ncc2C#N)CC2CCCN21
InChIInChI=1S/C15H20ClN5/c1-15(2)7-11(6-12-4-3-5-21(12)15)19-13-10(8-17)9-18-14(16)20-13/h9,11-12H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyKXEWSJYPLLUDNQ-UHFFFAOYSA-N
XLogP2.82
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile (CID 86704469) is 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile is CC1(C)CC(Nc2nc(Cl)ncc2C#N)CC2CCCN21.
What is the InChIKey of 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is KXEWSJYPLLUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-15(2)7-11(6-12-4-3-5-21(12)15)19-13-10(8-17)9-18-14(16)20-13/h9,11-12H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile?
2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 305.81 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86704469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).