(4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

C21H27N5O2 — CID 135109177

IUPAC(4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCc1cccc(CN2C[C@@H]3COC[C@H](C2)N(C(=O)c2c(C)ncnc2C)C3)n1
InChIInChI=1S/C21H27N5O2/c1-14-5-4-6-18(24-14)9-25-7-17-8-26(19(10-25)12-28-11-17)21(27)20-15(2)22-13-23-16(20)3/h4-6,13,17,19H,7-12H2,1-3H3/t17-,19-/m0/s1
InChIKeyNKILFZORMDDDCT-HKUYNNGSSA-N
MW381.48 g/mol
LogP1.77
Rot. Bonds3

About (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 135109177) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID135109177
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCc1cccc(CN2C[C@@H]3COC[C@H](C2)N(C(=O)c2c(C)ncnc2C)C3)n1
InChIInChI=1S/C21H27N5O2/c1-14-5-4-6-18(24-14)9-25-7-17-8-26(19(10-25)12-28-11-17)21(27)20-15(2)22-13-23-16(20)3/h4-6,13,17,19H,7-12H2,1-3H3/t17-,19-/m0/s1
InChIKeyNKILFZORMDDDCT-HKUYNNGSSA-N
XLogP1.77
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone with MolForge

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Related Compounds

(2,5-dimethylfuran-3-yl)-[(1S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 137342393
[(1S,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 137339882
[(3aR,7R,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 97364621
2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 135120336
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 45228254
1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 98778828
2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135109797
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315
(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135097477
2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 172906404
1-[(6-methyl-2-pyridinyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918772

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 135109177) is (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is Cc1cccc(CN2C[C@@H]3COC[C@H](C2)N(C(=O)c2c(C)ncnc2C)C3)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is NKILFZORMDDDCT-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-5-4-6-18(24-14)9-25-7-17-8-26(19(10-25)12-28-11-17)21(27)20-15(2)22-13-23-16(20)3/h4-6,13,17,19H,7-12H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[(1S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 135109177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).