1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one

C14H21N5O2 — CID 95764100

IUPAC1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2cc(N3CCC[C@H]3CO)ncn2)CCN1
InChIInChI=1S/C14H21N5O2/c20-9-11-2-1-5-19(11)13-8-12(16-10-17-13)18-6-3-14(21)15-4-7-18/h8,10-11,20H,1-7,9H2,(H,15,21)/t11-/m0/s1
InChIKeyBVCPBOXTFCFMQM-NSHDSACASA-N
MW291.35 g/mol
LogP-0.24
Rot. Bonds3

About 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one

1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 95764100) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID95764100
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2cc(N3CCC[C@H]3CO)ncn2)CCN1
InChIInChI=1S/C14H21N5O2/c20-9-11-2-1-5-19(11)13-8-12(16-10-17-13)18-6-3-14(21)15-4-7-18/h8,10-11,20H,1-7,9H2,(H,15,21)/t11-/m0/s1
InChIKeyBVCPBOXTFCFMQM-NSHDSACASA-N
XLogP-0.24
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one (CID 95764100) is 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one is O=C1CCN(c2cc(N3CCC[C@H]3CO)ncn2)CCN1.
What is the InChIKey of 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is BVCPBOXTFCFMQM-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N5O2/c20-9-11-2-1-5-19(11)13-8-12(16-10-17-13)18-6-3-14(21)15-4-7-18/h8,10-11,20H,1-7,9H2,(H,15,21)/t11-/m0/s1.
What are the key properties of 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 291.35 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 95764100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).