N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C16H22N6O — CID 146142708

IUPACN-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESc1nc2c(c(NCCc3nc(C4CCOCC4)n[nH]3)n1)CCC2
InChIInChI=1S/C16H22N6O/c1-2-12-13(3-1)18-10-19-16(12)17-7-4-14-20-15(22-21-14)11-5-8-23-9-6-11/h10-11H,1-9H2,(H,17,18,19)(H,20,21,22)
InChIKeyNIBTYKIPLUAVHD-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.63
Rot. Bonds5

About N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 146142708) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID146142708
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC NameN-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESc1nc2c(c(NCCc3nc(C4CCOCC4)n[nH]3)n1)CCC2
InChIInChI=1S/C16H22N6O/c1-2-12-13(3-1)18-10-19-16(12)17-7-4-14-20-15(22-21-14)11-5-8-23-9-6-11/h10-11H,1-9H2,(H,17,18,19)(H,20,21,22)
InChIKeyNIBTYKIPLUAVHD-UHFFFAOYSA-N
XLogP1.63
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 146142708) is N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is c1nc2c(c(NCCc3nc(C4CCOCC4)n[nH]3)n1)CCC2.
What is the InChIKey of N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is NIBTYKIPLUAVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-2-12-13(3-1)18-10-19-16(12)17-7-4-14-20-15(22-21-14)11-5-8-23-9-6-11/h10-11H,1-9H2,(H,17,18,19)(H,20,21,22).
What are the key properties of N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 314.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 146142708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).