N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine

C19H24N4O — CID 97460046

IUPACN-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESc1ccc(CN2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)cc1
InChIInChI=1S/C19H24N4O/c1-2-5-15(6-3-1)12-23-10-7-16-14-24-18(17(16)13-23)11-22-19-20-8-4-9-21-19/h1-6,8-9,16-18H,7,10-14H2,(H,20,21,22)/t16-,17-,18+/m0/s1
InChIKeyXEGHCGSSMXATQN-OKZBNKHCSA-N
MW324.43 g/mol
LogP2.43
Rot. Bonds5

About N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine

N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 97460046) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
PubChem CID97460046
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC NameN-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESc1ccc(CN2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)cc1
InChIInChI=1S/C19H24N4O/c1-2-5-15(6-3-1)12-23-10-7-16-14-24-18(17(16)13-23)11-22-19-20-8-4-9-21-19/h1-6,8-9,16-18H,7,10-14H2,(H,20,21,22)/t16-,17-,18+/m0/s1
InChIKeyXEGHCGSSMXATQN-OKZBNKHCSA-N
XLogP2.43
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (CID 97460046) is N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine is c1ccc(CN2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)cc1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is XEGHCGSSMXATQN-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H24N4O/c1-2-5-15(6-3-1)12-23-10-7-16-14-24-18(17(16)13-23)11-22-19-20-8-4-9-21-19/h1-6,8-9,16-18H,7,10-14H2,(H,20,21,22)/t16-,17-,18+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 324.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 97460046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).