(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H21N5O3 — CID 155494196

IUPAC(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1nc(N)ncc1C(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C20H21N5O3/c1-12-14(10-22-19(21)23-12)18(27)24-8-7-20-16(24)9-17(26)25(20)15(11-28-20)13-5-3-2-4-6-13/h2-6,10,15-16H,7-9,11H2,1H3,(H2,21,22,23)/t15-,16+,20-/m0/s1
InChIKeyFAEOBWQAQWIHDF-YRNRMSPPSA-N
MW379.42 g/mol
LogP1.28
Rot. Bonds2

About (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155494196) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155494196
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1nc(N)ncc1C(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C20H21N5O3/c1-12-14(10-22-19(21)23-12)18(27)24-8-7-20-16(24)9-17(26)25(20)15(11-28-20)13-5-3-2-4-6-13/h2-6,10,15-16H,7-9,11H2,1H3,(H2,21,22,23)/t15-,16+,20-/m0/s1
InChIKeyFAEOBWQAQWIHDF-YRNRMSPPSA-N
XLogP1.28
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155494196) is (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1nc(N)ncc1C(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is FAEOBWQAQWIHDF-YRNRMSPPSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-14(10-22-19(21)23-12)18(27)24-8-7-20-16(24)9-17(26)25(20)15(11-28-20)13-5-3-2-4-6-13/h2-6,10,15-16H,7-9,11H2,1H3,(H2,21,22,23)/t15-,16+,20-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 379.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155494196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).