1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea

C12H18F3N5O — CID 136573651

IUPAC1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea
SMILESCc1cc(C(F)(F)F)nc(NCCNC(=O)NC(C)C)n1
InChIInChI=1S/C12H18F3N5O/c1-7(2)18-11(21)17-5-4-16-10-19-8(3)6-9(20-10)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,19,20)(H2,17,18,21)
InChIKeyDQZQINBBFMRJAP-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.92
Rot. Bonds5

About 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea

1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea (PubChem CID 136573651) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea
PubChem CID136573651
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea
SMILESCc1cc(C(F)(F)F)nc(NCCNC(=O)NC(C)C)n1
InChIInChI=1S/C12H18F3N5O/c1-7(2)18-11(21)17-5-4-16-10-19-8(3)6-9(20-10)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,19,20)(H2,17,18,21)
InChIKeyDQZQINBBFMRJAP-UHFFFAOYSA-N
XLogP1.92
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.92
H-Bond Donors ≤ 53
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 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea (CID 136573651) is 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea is Cc1cc(C(F)(F)F)nc(NCCNC(=O)NC(C)C)n1.
What is the InChIKey of 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea?
The InChIKey is DQZQINBBFMRJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-7(2)18-11(21)17-5-4-16-10-19-8(3)6-9(20-10)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,19,20)(H2,17,18,21).
What are the key properties of 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea?
1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea has a molecular weight of 305.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 136573651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).