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

C14H24ClN5O — CID 83112527

IUPAC3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCNC(=O)N(C)C
InChIInChI=1S/C14H24ClN5O/c1-9-10(15)18-12(14(2,3)4)19-11(9)16-7-8-17-13(21)20(5)6/h7-8H2,1-6H3,(H,17,21)(H,16,18,19)
InChIKeyDGFSPKRZBVAJIJ-UHFFFAOYSA-N
MW313.83 g/mol
LogP2.42
Rot. Bonds4

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

3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83112527) has the molecular formula C14H24ClN5O and a molecular weight of 313.83 g/mol. Its IUPAC name is 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83112527
Molecular FormulaC14H24ClN5O
Molecular Weight313.83 g/mol
Exact Mass313.17
IUPAC Name3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCNC(=O)N(C)C
InChIInChI=1S/C14H24ClN5O/c1-9-10(15)18-12(14(2,3)4)19-11(9)16-7-8-17-13(21)20(5)6/h7-8H2,1-6H3,(H,17,21)(H,16,18,19)
InChIKeyDGFSPKRZBVAJIJ-UHFFFAOYSA-N
XLogP2.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.42
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-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 83112527) is 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is Cc1c(Cl)nc(C(C)(C)C)nc1NCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is DGFSPKRZBVAJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN5O/c1-9-10(15)18-12(14(2,3)4)19-11(9)16-7-8-17-13(21)20(5)6/h7-8H2,1-6H3,(H,17,21)(H,16,18,19).
What are the key properties of 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 313.83 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83112527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).