3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

C13H20ClN5O — CID 83112926

IUPAC3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCc1c(Cl)nc(C2CC2)nc1NCCNC(=O)N(C)C
InChIInChI=1S/C13H20ClN5O/c1-8-10(14)17-12(9-4-5-9)18-11(8)15-6-7-16-13(20)19(2)3/h9H,4-7H2,1-3H3,(H,16,20)(H,15,17,18)
InChIKeyMVLBPYWOAFELOU-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.00
Rot. Bonds5

About 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83112926) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83112926
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCc1c(Cl)nc(C2CC2)nc1NCCNC(=O)N(C)C
InChIInChI=1S/C13H20ClN5O/c1-8-10(14)17-12(9-4-5-9)18-11(8)15-6-7-16-13(20)19(2)3/h9H,4-7H2,1-3H3,(H,16,20)(H,15,17,18)
InChIKeyMVLBPYWOAFELOU-UHFFFAOYSA-N
XLogP2.00
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 83112926) is 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is Cc1c(Cl)nc(C2CC2)nc1NCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is MVLBPYWOAFELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-8-10(14)17-12(9-4-5-9)18-11(8)15-6-7-16-13(20)19(2)3/h9H,4-7H2,1-3H3,(H,16,20)(H,15,17,18).
What are the key properties of 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 297.79 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83112926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).