(1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H31N5O2 — CID 164700017

IUPAC(1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3cc(=O)[nH]c(N)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H31N5O2/c1-12(2)6-7-16-14-8-13(15-4-3-5-19(27)25(15)16)10-24(11-14)17-9-18(26)23-20(21)22-17/h9,12-16H,3-8,10-11H2,1-2H3,(H3,21,22,23,26)/t13-,14+,15+,16+/m1/s1
InChIKeyTUYNMGQPMGGZRM-UGUYLWEFSA-N
MW373.50 g/mol
LogP1.99
Rot. Bonds4

About (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164700017) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164700017
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name(1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3cc(=O)[nH]c(N)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H31N5O2/c1-12(2)6-7-16-14-8-13(15-4-3-5-19(27)25(15)16)10-24(11-14)17-9-18(26)23-20(21)22-17/h9,12-16H,3-8,10-11H2,1-2H3,(H3,21,22,23,26)/t13-,14+,15+,16+/m1/s1
InChIKeyTUYNMGQPMGGZRM-UGUYLWEFSA-N
XLogP1.99
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136262771
6-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 136958049
6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 136958051
6-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 137009885
6-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 137009888
(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164689051
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-hydroxy-4-pyrimidinyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164692125
(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696666
6-{[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]methyl}-2,4(1H,3H)-pyrimidinedione
CID 164698620
2-amino-6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]-4-pyrimidinol
CID 165426995
N-{[(1R,2S,8R,9S)-11-(2-amino-6-hydroxy-4-pyrimidinyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}acetamide
CID 168459799
N-{[(1R,2S,8R,9S)-11-(2-amino-6-hydroxy-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}cyclopropanecarboxamide
CID 168461039

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164700017) is (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3cc(=O)[nH]c(N)n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is TUYNMGQPMGGZRM-UGUYLWEFSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-12(2)6-7-16-14-8-13(15-4-3-5-19(27)25(15)16)10-24(11-14)17-9-18(26)23-20(21)22-17/h9,12-16H,3-8,10-11H2,1-2H3,(H3,21,22,23,26)/t13-,14+,15+,16+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 373.50 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(2-amino-6-oxo-1H-pyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164700017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).