1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

C17H29N5O2 — CID 126437154

IUPAC1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESCCN(CCN(C)C)c1cc([C@H]2CCOC2)nc(N2CC(O)C2)n1
InChIInChI=1S/C17H29N5O2/c1-4-21(7-6-20(2)3)16-9-15(13-5-8-24-12-13)18-17(19-16)22-10-14(23)11-22/h9,13-14,23H,4-8,10-12H2,1-3H3/t13-/m0/s1
InChIKeyWMIROZOSFNMFCI-ZDUSSCGKSA-N
MW335.45 g/mol
LogP0.55
Rot. Bonds7

About 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 126437154) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
PubChem CID126437154
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESCCN(CCN(C)C)c1cc([C@H]2CCOC2)nc(N2CC(O)C2)n1
InChIInChI=1S/C17H29N5O2/c1-4-21(7-6-20(2)3)16-9-15(13-5-8-24-12-13)18-17(19-16)22-10-14(23)11-22/h9,13-14,23H,4-8,10-12H2,1-3H3/t13-/m0/s1
InChIKeyWMIROZOSFNMFCI-ZDUSSCGKSA-N
XLogP0.55
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (CID 126437154) is 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is CCN(CCN(C)C)c1cc([C@H]2CCOC2)nc(N2CC(O)C2)n1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is WMIROZOSFNMFCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-21(7-6-20(2)3)16-9-15(13-5-8-24-12-13)18-17(19-16)22-10-14(23)11-22/h9,13-14,23H,4-8,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 335.45 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 126437154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).