[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone

C16H20N6O2 — CID 97485297

IUPAC[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccncn4)CC[C@H]32)n[nH]1
InChIInChI=1S/C16H20N6O2/c1-10-19-15(21-20-10)6-14-12-3-5-22(7-11(12)8-24-14)16(23)13-2-4-17-9-18-13/h2,4,9,11-12,14H,3,5-8H2,1H3,(H,19,20,21)/t11-,12-,14+/m1/s1
InChIKeyYCGHFSMNGKXWHG-BZPMIXESSA-N
MW328.38 g/mol
LogP0.62
Rot. Bonds3

About [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone

[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone (PubChem CID 97485297) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
PubChem CID97485297
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccncn4)CC[C@H]32)n[nH]1
InChIInChI=1S/C16H20N6O2/c1-10-19-15(21-20-10)6-14-12-3-5-22(7-11(12)8-24-14)16(23)13-2-4-17-9-18-13/h2,4,9,11-12,14H,3,5-8H2,1H3,(H,19,20,21)/t11-,12-,14+/m1/s1
InChIKeyYCGHFSMNGKXWHG-BZPMIXESSA-N
XLogP0.62
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(2-methylpyrimidin-4-yl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 71872859
(2-cyclopropylpyrimidin-4-yl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 71872863
[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(2-methylpyrimidin-4-yl)methanone
CID 71872921
(2-cyclopropylpyrimidin-4-yl)-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 71872930
(2-cyclopropylpyrimidin-4-yl)-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 72123389
(2-cyclopropylpyrimidin-4-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 72123555
N-[6-(methoxymethyl)-8-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-2-methylpyrazole-3-carboxamide
CID 117947623
(2-methylpyrimidin-4-yl)-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 72123366
[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 72123414
(2-methylpyrimidin-4-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 75533787
N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 77091970
(2-cyclopropylpyrimidin-4-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96100076

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone (CID 97485297) is [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone is Cc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccncn4)CC[C@H]32)n[nH]1.
What is the InChIKey of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The InChIKey is YCGHFSMNGKXWHG-BZPMIXESSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-10-19-15(21-20-10)6-14-12-3-5-22(7-11(12)8-24-14)16(23)13-2-4-17-9-18-13/h2,4,9,11-12,14H,3,5-8H2,1H3,(H,19,20,21)/t11-,12-,14+/m1/s1.
What are the key properties of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone has a molecular weight of 328.38 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97485297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).