N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C17H15ClF3N5 — CID 135368302

IUPACN-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)Nc1nc(-c2cc(Cl)ncc2C(F)(F)F)nc2cnccc12
InChIInChI=1S/C17H15ClF3N5/c1-16(2,3)26-15-9-4-5-22-8-12(9)24-14(25-15)10-6-13(18)23-7-11(10)17(19,20)21/h4-8H,1-3H3,(H,24,25,26)
InChIKeyCWHJYWBPKDUCHD-UHFFFAOYSA-N
MW381.79 g/mol
LogP4.97
Rot. Bonds2

About N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 135368302) has the molecular formula C17H15ClF3N5 and a molecular weight of 381.79 g/mol. Its IUPAC name is N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID135368302
Molecular FormulaC17H15ClF3N5
Molecular Weight381.79 g/mol
Exact Mass381.10
IUPAC NameN-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)Nc1nc(-c2cc(Cl)ncc2C(F)(F)F)nc2cnccc12
InChIInChI=1S/C17H15ClF3N5/c1-16(2,3)26-15-9-4-5-22-8-12(9)24-14(25-15)10-6-13(18)23-7-11(10)17(19,20)21/h4-8H,1-3H3,(H,24,25,26)
InChIKeyCWHJYWBPKDUCHD-UHFFFAOYSA-N
XLogP4.97
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 135368302) is N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is CC(C)(C)Nc1nc(-c2cc(Cl)ncc2C(F)(F)F)nc2cnccc12.
What is the InChIKey of N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is CWHJYWBPKDUCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5/c1-16(2,3)26-15-9-4-5-22-8-12(9)24-14(25-15)10-6-13(18)23-7-11(10)17(19,20)21/h4-8H,1-3H3,(H,24,25,26).
What are the key properties of N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?
N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 381.79 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135368302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).