2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C21H29N5O2 — CID 137263133

IUPAC2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CCCN(C(=O)C(C)(C)C)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H29N5O2/c1-14-15(2)23-18(24-19(14)27)16-7-8-17(22-13-16)25-9-6-10-26(12-11-25)20(28)21(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,23,24,27)
InChIKeyFCVUFLCAMUZTQB-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.53
Rot. Bonds2

About 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 137263133) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID137263133
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CCCN(C(=O)C(C)(C)C)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H29N5O2/c1-14-15(2)23-18(24-19(14)27)16-7-8-17(22-13-16)25-9-6-10-26(12-11-25)20(28)21(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,23,24,27)
InChIKeyFCVUFLCAMUZTQB-UHFFFAOYSA-N
XLogP2.53
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 137263133) is 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-c2ccc(N3CCCN(C(=O)C(C)(C)C)CC3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is FCVUFLCAMUZTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14-15(2)23-18(24-19(14)27)16-7-8-17(22-13-16)25-9-6-10-26(12-11-25)20(28)21(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,23,24,27).
What are the key properties of 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 383.50 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137263133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).