3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea

C12H14ClN5O — CID 122590582

IUPAC3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cn1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C12H14ClN5O/c1-17(10-4-5-18(7-10)8-14)12(19)16-11-3-2-9(13)6-15-11/h2-3,6,10H,4-5,7H2,1H3,(H,15,16,19)/t10-/m1/s1
InChIKeyNVTIKHFEXJISTN-SNVBAGLBSA-N
MW279.73 g/mol
LogP1.75
Rot. Bonds2

About 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea

3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea (PubChem CID 122590582) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea
PubChem CID122590582
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cn1)[C@@H]1CCN(C#N)C1
InChIInChI=1S/C12H14ClN5O/c1-17(10-4-5-18(7-10)8-14)12(19)16-11-3-2-9(13)6-15-11/h2-3,6,10H,4-5,7H2,1H3,(H,15,16,19)/t10-/m1/s1
InChIKeyNVTIKHFEXJISTN-SNVBAGLBSA-N
XLogP1.75
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea (CID 122590582) is 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea is CN(C(=O)Nc1ccc(Cl)cn1)[C@@H]1CCN(C#N)C1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea?
The InChIKey is NVTIKHFEXJISTN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-17(10-4-5-18(7-10)8-14)12(19)16-11-3-2-9(13)6-15-11/h2-3,6,10H,4-5,7H2,1H3,(H,15,16,19)/t10-/m1/s1.
What are the key properties of 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea?
3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea has a molecular weight of 279.73 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 122590582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).