N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine

C13H19N3O — CID 97226307

IUPACN-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(N[C@@H]2CCC[C@H]3OCC[C@H]23)n1
InChIInChI=1S/C13H19N3O/c1-9-5-7-14-13(15-9)16-11-3-2-4-12-10(11)6-8-17-12/h5,7,10-12H,2-4,6,8H2,1H3,(H,14,15,16)/t10-,11-,12-/m1/s1
InChIKeyHXSQRAFUYUZMIL-IJLUTSLNSA-N
MW233.31 g/mol
LogP2.15
Rot. Bonds2

About N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine

N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine (PubChem CID 97226307) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine
PubChem CID97226307
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(N[C@@H]2CCC[C@H]3OCC[C@H]23)n1
InChIInChI=1S/C13H19N3O/c1-9-5-7-14-13(15-9)16-11-3-2-4-12-10(11)6-8-17-12/h5,7,10-12H,2-4,6,8H2,1H3,(H,14,15,16)/t10-,11-,12-/m1/s1
InChIKeyHXSQRAFUYUZMIL-IJLUTSLNSA-N
XLogP2.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine with MolForge

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Related Compounds

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine
CID 128559946
4-methyl-N-(2-methylsulfanylcyclopentyl)pyrimidin-2-amine
CID 103703993
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine
CID 86769592
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine
CID 133364679
N-(2-ethylsulfanylcyclopentyl)-4-methylpyrimidin-2-amine
CID 103725083
4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
CID 127909650
2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile
CID 100900398
4-methyl-N-(2-methylthiolan-3-yl)pyrimidin-2-amine
CID 131114290
N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 62959807
N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
CID 100900394
N-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
CID 100900391
4-methyl-N-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyrimidin-2-amine
CID 97234618

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine (CID 97226307) is N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine is Cc1ccnc(N[C@@H]2CCC[C@H]3OCC[C@H]23)n1.
What is the InChIKey of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine?
The InChIKey is HXSQRAFUYUZMIL-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-5-7-14-13(15-9)16-11-3-2-4-12-10(11)6-8-17-12/h5,7,10-12H,2-4,6,8H2,1H3,(H,14,15,16)/t10-,11-,12-/m1/s1.
What are the key properties of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine?
N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine has a molecular weight of 233.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 97226307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).