(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone

C17H24N4O4 — CID 118761133

IUPAC(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
SMILESCc1nc(N)ncc1C(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C17H24N4O4/c1-10-12(6-19-16(18)20-10)15(22)21-7-11-8-25-5-3-17(11,23)13-9-24-4-2-14(13)21/h6,11,13-14,23H,2-5,7-9H2,1H3,(H2,18,19,20)/t11-,13+,14-,17-/m0/s1
InChIKeyLWSVDPUCSCVCRG-SYEQVDHESA-N
MW348.40 g/mol
LogP-0.00
Rot. Bonds1

About (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone

(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone (PubChem CID 118761133) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
PubChem CID118761133
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
SMILESCc1nc(N)ncc1C(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C17H24N4O4/c1-10-12(6-19-16(18)20-10)15(22)21-7-11-8-25-5-3-17(11,23)13-9-24-4-2-14(13)21/h6,11,13-14,23H,2-5,7-9H2,1H3,(H2,18,19,20)/t11-,13+,14-,17-/m0/s1
InChIKeyLWSVDPUCSCVCRG-SYEQVDHESA-N
XLogP-0.00
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone (CID 118761133) is (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone.
What is the SMILES notation for (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The canonical SMILES for (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone is Cc1nc(N)ncc1C(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
What is the InChIKey of (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The InChIKey is LWSVDPUCSCVCRG-SYEQVDHESA-N. The full InChI is InChI=1S/C17H24N4O4/c1-10-12(6-19-16(18)20-10)15(22)21-7-11-8-25-5-3-17(11,23)13-9-24-4-2-14(13)21/h6,11,13-14,23H,2-5,7-9H2,1H3,(H2,18,19,20)/t11-,13+,14-,17-/m0/s1.
What are the key properties of (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone has a molecular weight of 348.40 g/mol, XLogP of -0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone is sourced from PubChem (CID 118761133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).