(2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide

C16H26N6O3 — CID 97386012

IUPAC(2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
SMILESCN(C)c1cc(NC[C@@H]2CC[C@@]3(COCCN(C(N)=O)C3)O2)ncn1
InChIInChI=1S/C16H26N6O3/c1-21(2)14-7-13(19-11-20-14)18-8-12-3-4-16(25-12)9-22(15(17)23)5-6-24-10-16/h7,11-12H,3-6,8-10H2,1-2H3,(H2,17,23)(H,18,19,20)/t12-,16+/m0/s1
InChIKeyIHSOYUCGVKFNMZ-BLLLJJGKSA-N
MW350.42 g/mol
LogP0.28
Rot. Bonds4

About (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide

(2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide (PubChem CID 97386012) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide.

Molecular Properties

Compound Name(2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
PubChem CID97386012
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name(2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
SMILESCN(C)c1cc(NC[C@@H]2CC[C@@]3(COCCN(C(N)=O)C3)O2)ncn1
InChIInChI=1S/C16H26N6O3/c1-21(2)14-7-13(19-11-20-14)18-8-12-3-4-16(25-12)9-22(15(17)23)5-6-24-10-16/h7,11-12H,3-6,8-10H2,1-2H3,(H2,17,23)(H,18,19,20)/t12-,16+/m0/s1
InChIKeyIHSOYUCGVKFNMZ-BLLLJJGKSA-N
XLogP0.28
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide?
The IUPAC name of (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide (CID 97386012) is (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide.
What is the SMILES notation for (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide?
The canonical SMILES for (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide is CN(C)c1cc(NC[C@@H]2CC[C@@]3(COCCN(C(N)=O)C3)O2)ncn1.
What is the InChIKey of (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide?
The InChIKey is IHSOYUCGVKFNMZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-21(2)14-7-13(19-11-20-14)18-8-12-3-4-16(25-12)9-22(15(17)23)5-6-24-10-16/h7,11-12H,3-6,8-10H2,1-2H3,(H2,17,23)(H,18,19,20)/t12-,16+/m0/s1.
What are the key properties of (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide?
(2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[[6-(dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide is sourced from PubChem (CID 97386012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).