1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea

C9H12ClN3O — CID 72943135

IUPAC1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea
SMILESCC(C)N(C(N)=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H12ClN3O/c1-6(2)13(9(11)14)7-3-4-12-8(10)5-7/h3-6H,1-2H3,(H2,11,14)
InChIKeyMDYMRQPXCJWUJX-UHFFFAOYSA-N
MW213.67 g/mol
LogP2.03
Rot. Bonds2

About 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea

1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea (PubChem CID 72943135) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea
PubChem CID72943135
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea
SMILESCC(C)N(C(N)=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H12ClN3O/c1-6(2)13(9(11)14)7-3-4-12-8(10)5-7/h3-6H,1-2H3,(H2,11,14)
InChIKeyMDYMRQPXCJWUJX-UHFFFAOYSA-N
XLogP2.03
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea (CID 72943135) is 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea is CC(C)N(C(N)=O)c1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea?
The InChIKey is MDYMRQPXCJWUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-6(2)13(9(11)14)7-3-4-12-8(10)5-7/h3-6H,1-2H3,(H2,11,14).
What are the key properties of 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea?
1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea has a molecular weight of 213.67 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-1-propan-2-ylurea is sourced from PubChem (CID 72943135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).