3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

C20H25F3N6 — CID 118977309

IUPAC3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCN[C@H]1CCN(c2nc(Nc3cc(N)cc(C(F)(F)F)c3)nc3c2CCCC3)C1
InChIInChI=1S/C20H25F3N6/c1-25-14-6-7-29(11-14)18-16-4-2-3-5-17(16)27-19(28-18)26-15-9-12(20(21,22)23)8-13(24)10-15/h8-10,14,25H,2-7,11,24H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyJKCFWQSOSZFMQQ-AWEZNQCLSA-N
MW406.46 g/mol
LogP3.50
Rot. Bonds4

About 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 118977309) has the molecular formula C20H25F3N6 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID118977309
Molecular FormulaC20H25F3N6
Molecular Weight406.46 g/mol
Exact Mass406.21
IUPAC Name3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCN[C@H]1CCN(c2nc(Nc3cc(N)cc(C(F)(F)F)c3)nc3c2CCCC3)C1
InChIInChI=1S/C20H25F3N6/c1-25-14-6-7-29(11-14)18-16-4-2-3-5-17(16)27-19(28-18)26-15-9-12(20(21,22)23)8-13(24)10-15/h8-10,14,25H,2-7,11,24H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyJKCFWQSOSZFMQQ-AWEZNQCLSA-N
XLogP3.50
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 118977309) is 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is CN[C@H]1CCN(c2nc(Nc3cc(N)cc(C(F)(F)F)c3)nc3c2CCCC3)C1.
What is the InChIKey of 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is JKCFWQSOSZFMQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25F3N6/c1-25-14-6-7-29(11-14)18-16-4-2-3-5-17(16)27-19(28-18)26-15-9-12(20(21,22)23)8-13(24)10-15/h8-10,14,25H,2-7,11,24H2,1H3,(H,26,27,28)/t14-/m0/s1.
What are the key properties of 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 406.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 118977309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).