[(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C18H30N4O — CID 70735890

IUPAC[(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCC(C)c1ncc(CN2C[C@@H](CN3CCCC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C18H30N4O/c1-14(2)18-19-7-15(8-20-18)9-22-11-16(17(12-22)13-23)10-21-5-3-4-6-21/h7-8,14,16-17,23H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyKEBJFADOYRKBQL-IAGOWNOFSA-N
MW318.46 g/mol
LogP1.74
Rot. Bonds6

About [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70735890) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70735890
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name[(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCC(C)c1ncc(CN2C[C@@H](CN3CCCC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C18H30N4O/c1-14(2)18-19-7-15(8-20-18)9-22-11-16(17(12-22)13-23)10-21-5-3-4-6-21/h7-8,14,16-17,23H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyKEBJFADOYRKBQL-IAGOWNOFSA-N
XLogP1.74
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70735890) is [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is CC(C)c1ncc(CN2C[C@@H](CN3CCCC3)[C@@H](CO)C2)cn1.
What is the InChIKey of [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is KEBJFADOYRKBQL-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14(2)18-19-7-15(8-20-18)9-22-11-16(17(12-22)13-23)10-21-5-3-4-6-21/h7-8,14,16-17,23H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 318.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70735890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).