(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H21N5O — CID 45179326

IUPAC(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(CN)cc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C17H21N5O/c1-11-19-14(7-18)6-16(20-11)21-8-12-5-13(10-21)15-3-2-4-17(23)22(15)9-12/h2-4,6,12-13H,5,7-10,18H2,1H3/t12-,13-/m0/s1
InChIKeyXALXKCLBJWKJFQ-STQMWFEESA-N
MW311.39 g/mol
LogP1.03
Rot. Bonds2

About (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 45179326) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID45179326
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(CN)cc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C17H21N5O/c1-11-19-14(7-18)6-16(20-11)21-8-12-5-13(10-21)15-3-2-4-17(23)22(15)9-12/h2-4,6,12-13H,5,7-10,18H2,1H3/t12-,13-/m0/s1
InChIKeyXALXKCLBJWKJFQ-STQMWFEESA-N
XLogP1.03
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 45179326) is (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc(CN)cc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1.
What is the InChIKey of (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XALXKCLBJWKJFQ-STQMWFEESA-N. The full InChI is InChI=1S/C17H21N5O/c1-11-19-14(7-18)6-16(20-11)21-8-12-5-13(10-21)15-3-2-4-17(23)22(15)9-12/h2-4,6,12-13H,5,7-10,18H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 311.39 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 45179326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).