(3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

C18H30N4O2 — CID 11912950

IUPAC(3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESCC(C)CN[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(C(C)(C)C)n1
InChIInChI=1S/C18H30N4O2/c1-11(2)8-20-12-9-23-16-13(10-24-15(12)16)21-17-19-7-6-14(22-17)18(3,4)5/h6-7,11-13,15-16,20H,8-10H2,1-5H3,(H,19,21,22)/t12-,13-,15+,16+/m0/s1
InChIKeyPYGDSRBTCQQRGL-WMHQRMGPSA-N
MW334.46 g/mol
LogP1.97
Rot. Bonds5

About (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

(3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (PubChem CID 11912950) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
PubChem CID11912950
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESCC(C)CN[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(C(C)(C)C)n1
InChIInChI=1S/C18H30N4O2/c1-11(2)8-20-12-9-23-16-13(10-24-15(12)16)21-17-19-7-6-14(22-17)18(3,4)5/h6-7,11-13,15-16,20H,8-10H2,1-5H3,(H,19,21,22)/t12-,13-,15+,16+/m0/s1
InChIKeyPYGDSRBTCQQRGL-WMHQRMGPSA-N
XLogP1.97
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The IUPAC name of (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (CID 11912950) is (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The canonical SMILES for (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is CC(C)CN[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(C(C)(C)C)n1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The InChIKey is PYGDSRBTCQQRGL-WMHQRMGPSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-11(2)8-20-12-9-23-16-13(10-24-15(12)16)21-17-19-7-6-14(22-17)18(3,4)5/h6-7,11-13,15-16,20H,8-10H2,1-5H3,(H,19,21,22)/t12-,13-,15+,16+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
(3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine has a molecular weight of 334.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-N-(4-tert-butylpyrimidin-2-yl)-3-N-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is sourced from PubChem (CID 11912950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).