(3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C14H22N4O — CID 134709771

IUPAC(3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1cnc(N)nc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C14H22N4O/c1-18(8-9-6-16-14(15)17-7-9)12-2-10-4-13(19)5-11(10)3-12/h6-7,10-13,19H,2-5,8H2,1H3,(H2,15,16,17)/t10-,11+,12?,13?
InChIKeyUXCNWXSRLUORJI-MPEURRAXSA-N
MW262.36 g/mol
LogP1.04
Rot. Bonds3

About (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 134709771) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID134709771
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1cnc(N)nc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C14H22N4O/c1-18(8-9-6-16-14(15)17-7-9)12-2-10-4-13(19)5-11(10)3-12/h6-7,10-13,19H,2-5,8H2,1H3,(H2,15,16,17)/t10-,11+,12?,13?
InChIKeyUXCNWXSRLUORJI-MPEURRAXSA-N
XLogP1.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 134709771) is (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(Cc1cnc(N)nc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is UXCNWXSRLUORJI-MPEURRAXSA-N. The full InChI is InChI=1S/C14H22N4O/c1-18(8-9-6-16-14(15)17-7-9)12-2-10-4-13(19)5-11(10)3-12/h6-7,10-13,19H,2-5,8H2,1H3,(H2,15,16,17)/t10-,11+,12?,13?.
What are the key properties of (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 262.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-aminopyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 134709771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).