5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine

C26H30ClF6N5 — CID 87604053

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(N)nc2cc(Cl)cc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12
InChIInChI=1S/C26H30ClF6N5/c1-4-38(5-2)8-6-7-15(3)35-23-22-17(12-20(27)14-21(22)36-24(34)37-23)9-16-10-18(25(28,29)30)13-19(11-16)26(31,32)33/h10-15H,4-9H2,1-3H3,(H3,34,35,36,37)
InChIKeyRFMWLUGFYQPOHH-UHFFFAOYSA-N
MW562.00 g/mol
LogP7.42
Rot. Bonds10

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine (PubChem CID 87604053) has the molecular formula C26H30ClF6N5 and a molecular weight of 562.00 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine
PubChem CID87604053
Molecular FormulaC26H30ClF6N5
Molecular Weight562.00 g/mol
Exact Mass561.21
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(N)nc2cc(Cl)cc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12
InChIInChI=1S/C26H30ClF6N5/c1-4-38(5-2)8-6-7-15(3)35-23-22-17(12-20(27)14-21(22)36-24(34)37-23)9-16-10-18(25(28,29)30)13-19(11-16)26(31,32)33/h10-15H,4-9H2,1-3H3,(H3,34,35,36,37)
InChIKeyRFMWLUGFYQPOHH-UHFFFAOYSA-N
XLogP7.42
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine (CID 87604053) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine is CCN(CC)CCCC(C)Nc1nc(N)nc2cc(Cl)cc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine?
The InChIKey is RFMWLUGFYQPOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF6N5/c1-4-38(5-2)8-6-7-15(3)35-23-22-17(12-20(27)14-21(22)36-24(34)37-23)9-16-10-18(25(28,29)30)13-19(11-16)26(31,32)33/h10-15H,4-9H2,1-3H3,(H3,34,35,36,37).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine?
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine has a molecular weight of 562.00 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 87604053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).