N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine

C18H17F3N4O — CID 72548797

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1ccc(C(F)(F)F)cc1Nc1ncnc2[nH]c3c(c12)CCCC3
InChIInChI=1S/C18H17F3N4O/c1-26-14-7-6-10(18(19,20)21)8-13(14)25-17-15-11-4-2-3-5-12(11)24-16(15)22-9-23-17/h6-9H,2-5H2,1H3,(H2,22,23,24,25)
InChIKeyNODMCAXRMBUURD-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.61
Rot. Bonds3

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine

N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine (PubChem CID 72548797) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
PubChem CID72548797
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1ccc(C(F)(F)F)cc1Nc1ncnc2[nH]c3c(c12)CCCC3
InChIInChI=1S/C18H17F3N4O/c1-26-14-7-6-10(18(19,20)21)8-13(14)25-17-15-11-4-2-3-5-12(11)24-16(15)22-9-23-17/h6-9H,2-5H2,1H3,(H2,22,23,24,25)
InChIKeyNODMCAXRMBUURD-UHFFFAOYSA-N
XLogP4.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine (CID 72548797) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine is COc1ccc(C(F)(F)F)cc1Nc1ncnc2[nH]c3c(c12)CCCC3.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is NODMCAXRMBUURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-26-14-7-6-10(18(19,20)21)8-13(14)25-17-15-11-4-2-3-5-12(11)24-16(15)22-9-23-17/h6-9H,2-5H2,1H3,(H2,22,23,24,25).
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 362.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 72548797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).