1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one

C13H15N5O — CID 136570469

IUPAC1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ncc(-c3cc[nH]c3)cn2)CCN1
InChIInChI=1S/C13H15N5O/c19-12-2-5-18(6-4-15-12)13-16-8-11(9-17-13)10-1-3-14-7-10/h1,3,7-9,14H,2,4-6H2,(H,15,19)
InChIKeyNGGRBCHXISVAEO-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.80
Rot. Bonds2

About 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one

1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one (PubChem CID 136570469) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one
PubChem CID136570469
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ncc(-c3cc[nH]c3)cn2)CCN1
InChIInChI=1S/C13H15N5O/c19-12-2-5-18(6-4-15-12)13-16-8-11(9-17-13)10-1-3-14-7-10/h1,3,7-9,14H,2,4-6H2,(H,15,19)
InChIKeyNGGRBCHXISVAEO-UHFFFAOYSA-N
XLogP0.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile
CID 116976372
[1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperidin-3-yl]methanamine
CID 116976207
1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
CID 63003258
1-(2-oxo-1H-pyrazin-3-yl)-1,4-diazepan-5-one
CID 115657445
4-(5-hydroxypyrimidin-2-yl)piperazin-2-one
CID 170608723
1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-one
CID 116976534
1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one
CID 83127452
1-(5-ethyl-1,3-thiazol-2-yl)-1,4-diazepan-5-one
CID 157138436
1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one
CID 62999023
5-(4-fluorophenyl)-2-piperazin-1-ylpyrimidine;hydrochloride
CID 135146269
1-[5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-5-one
CID 45182259
1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one
CID 63003752

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one (CID 136570469) is 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one is O=C1CCN(c2ncc(-c3cc[nH]c3)cn2)CCN1.
What is the InChIKey of 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one?
The InChIKey is NGGRBCHXISVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c19-12-2-5-18(6-4-15-12)13-16-8-11(9-17-13)10-1-3-14-7-10/h1,3,7-9,14H,2,4-6H2,(H,15,19).
What are the key properties of 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one?
1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one has a molecular weight of 257.30 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 136570469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).