1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol

C17H24N6O2 — CID 91773156

IUPAC1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
SMILESNc1nc(C2CC(O)C2)cc(N2CCC(O)(Cn3ccnc3)CC2)n1
InChIInChI=1S/C17H24N6O2/c18-16-20-14(12-7-13(24)8-12)9-15(21-16)23-4-1-17(25,2-5-23)10-22-6-3-19-11-22/h3,6,9,11-13,24-25H,1-2,4-5,7-8,10H2,(H2,18,20,21)
InChIKeyBSMADMVKPMGWRS-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.53
Rot. Bonds4

About 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol

1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol (PubChem CID 91773156) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
PubChem CID91773156
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
SMILESNc1nc(C2CC(O)C2)cc(N2CCC(O)(Cn3ccnc3)CC2)n1
InChIInChI=1S/C17H24N6O2/c18-16-20-14(12-7-13(24)8-12)9-15(21-16)23-4-1-17(25,2-5-23)10-22-6-3-19-11-22/h3,6,9,11-13,24-25H,1-2,4-5,7-8,10H2,(H2,18,20,21)
InChIKeyBSMADMVKPMGWRS-UHFFFAOYSA-N
XLogP0.53
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol?
The IUPAC name of 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol (CID 91773156) is 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol is Nc1nc(C2CC(O)C2)cc(N2CCC(O)(Cn3ccnc3)CC2)n1.
What is the InChIKey of 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol?
The InChIKey is BSMADMVKPMGWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c18-16-20-14(12-7-13(24)8-12)9-15(21-16)23-4-1-17(25,2-5-23)10-22-6-3-19-11-22/h3,6,9,11-13,24-25H,1-2,4-5,7-8,10H2,(H2,18,20,21).
What are the key properties of 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol?
1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol has a molecular weight of 344.42 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 91773156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).