2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)

C25H18ClF6N5O5 — CID 117075881

IUPAC2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc2c(c1)CC(c1nc(Nc3cncnc3)c3ccccc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16ClN5O.2C2HF3O2/c22-15-5-6-19-13(8-15)7-14(11-28-19)20-26-18-4-2-1-3-17(18)21(27-20)25-16-9-23-12-24-10-16;2*3-2(4,5)1(6)7/h1-6,8-10,12,14H,7,11H2,(H,25,26,27);2*(H,6,7)
InChIKeyCQKWZTUDDNEOJD-UHFFFAOYSA-N
MW617.89 g/mol
LogP5.80
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)

2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075881) has the molecular formula C25H18ClF6N5O5 and a molecular weight of 617.89 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075881
Molecular FormulaC25H18ClF6N5O5
Molecular Weight617.89 g/mol
Exact Mass617.09
IUPAC Name2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc2c(c1)CC(c1nc(Nc3cncnc3)c3ccccc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16ClN5O.2C2HF3O2/c22-15-5-6-19-13(8-15)7-14(11-28-19)20-26-18-4-2-1-3-17(18)21(27-20)25-16-9-23-12-24-10-16;2*3-2(4,5)1(6)7/h1-6,8-10,12,14H,7,11H2,(H,25,26,27);2*(H,6,7)
InChIKeyCQKWZTUDDNEOJD-UHFFFAOYSA-N
XLogP5.80
TPSA147.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.89
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 117075881) is 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) is Clc1ccc2c(c1)CC(c1nc(Nc3cncnc3)c3ccccc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CQKWZTUDDNEOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O.2C2HF3O2/c22-15-5-6-19-13(8-15)7-14(11-28-19)20-26-18-4-2-1-3-17(18)21(27-20)25-16-9-23-12-24-10-16;2*3-2(4,5)1(6)7/h1-6,8-10,12,14H,7,11H2,(H,25,26,27);2*(H,6,7).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?
2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.89 g/mol, XLogP of 5.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).