6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C13H19F3IN3 — CID 66298241

IUPAC6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCCNc1nc(CC(F)(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H19F3IN3/c1-5-6-18-11-9(17)10(12(2,3)4)19-8(20-11)7-13(14,15)16/h5-7H2,1-4H3,(H,18,19,20)
InChIKeyOBPQNTGIJQRZFK-UHFFFAOYSA-N
MW401.21 g/mol
LogP4.31
Rot. Bonds4

About 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 66298241) has the molecular formula C13H19F3IN3 and a molecular weight of 401.21 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID66298241
Molecular FormulaC13H19F3IN3
Molecular Weight401.21 g/mol
Exact Mass401.06
IUPAC Name6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCCNc1nc(CC(F)(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H19F3IN3/c1-5-6-18-11-9(17)10(12(2,3)4)19-8(20-11)7-13(14,15)16/h5-7H2,1-4H3,(H,18,19,20)
InChIKeyOBPQNTGIJQRZFK-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
4-N-butyl-6-methyl-5-pentylpyrimidine-2,4-diamine
CID 135271007
4-N-butyl-5-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271012
4-N-butyl-5-[3-(diethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271022
5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
CID 155543587
6-tert-butyl-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 25128828
5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
CID 135260422
4-Amino-2-methyl-6-pentafluoroethyl-5-trifluoromethylpyrimidine
CID 2246209
2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56903425
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 164637542
4-tert-butyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 12458411
6-Tert-butyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 66615493

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 66298241) is 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCCNc1nc(CC(F)(F)F)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is OBPQNTGIJQRZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3IN3/c1-5-6-18-11-9(17)10(12(2,3)4)19-8(20-11)7-13(14,15)16/h5-7H2,1-4H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 401.21 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-N-propyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 66298241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).