1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C13H21N5O4S — CID 110098538

IUPAC1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCOc1ncc(CN2CCN(S(C)(=O)=O)CC(C(N)=O)C2)cn1
InChIInChI=1S/C13H21N5O4S/c1-22-13-15-5-10(6-16-13)7-17-3-4-18(23(2,20)21)9-11(8-17)12(14)19/h5-6,11H,3-4,7-9H2,1-2H3,(H2,14,19)
InChIKeyFMVSRLUHQYFEOQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP-1.34
Rot. Bonds5

About 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 110098538) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID110098538
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC Name1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCOc1ncc(CN2CCN(S(C)(=O)=O)CC(C(N)=O)C2)cn1
InChIInChI=1S/C13H21N5O4S/c1-22-13-15-5-10(6-16-13)7-17-3-4-18(23(2,20)21)9-11(8-17)12(14)19/h5-6,11H,3-4,7-9H2,1-2H3,(H2,14,19)
InChIKeyFMVSRLUHQYFEOQ-UHFFFAOYSA-N
XLogP-1.34
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 110098538) is 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is COc1ncc(CN2CCN(S(C)(=O)=O)CC(C(N)=O)C2)cn1.
What is the InChIKey of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is FMVSRLUHQYFEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-22-13-15-5-10(6-16-13)7-17-3-4-18(23(2,20)21)9-11(8-17)12(14)19/h5-6,11H,3-4,7-9H2,1-2H3,(H2,14,19).
What are the key properties of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 343.41 g/mol, XLogP of -1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110098538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).