2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine

C14H14ClN3 — CID 114202742

IUPAC2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine
SMILESC#CC(Nc1nc(Cl)nc2ccccc12)C(C)C
InChIInChI=1S/C14H14ClN3/c1-4-11(9(2)3)16-13-10-7-5-6-8-12(10)17-14(15)18-13/h1,5-9,11H,2-3H3,(H,16,17,18)
InChIKeyQRFVDUKHDQHQTN-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.35
Rot. Bonds3

About 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine

2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine (PubChem CID 114202742) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine
PubChem CID114202742
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine
SMILESC#CC(Nc1nc(Cl)nc2ccccc12)C(C)C
InChIInChI=1S/C14H14ClN3/c1-4-11(9(2)3)16-13-10-7-5-6-8-12(10)17-14(15)18-13/h1,5-9,11H,2-3H3,(H,16,17,18)
InChIKeyQRFVDUKHDQHQTN-UHFFFAOYSA-N
XLogP3.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]quinazolin-4-amine
CID 175678331
(2S)-1-[(2-chloroquinazolin-4-yl)amino]propan-2-ol
CID 42149810
2-[(2-chloroquinazolin-4-yl)amino]-3-hydroxypropanoic acid
CID 22693090
2-[(2-chloroquinazolin-4-yl)amino]pentanoic acid
CID 22693080
5-[(2-chloroquinazolin-4-yl)amino]pentan-2-ol
CID 114148530
4-[(2-chloroquinazolin-4-yl)amino]-3-methylbutan-1-ol
CID 66109317
4-[(2-chloroquinazolin-4-yl)amino]phenol
CID 22692945
2-chloro-N-(2-methylsulfinylpropyl)quinazolin-4-amine
CID 113484441
2-chloro-N-(3,5-difluorophenyl)quinazolin-4-amine
CID 62477687
N-(2-chloroquinazolin-4-yl)-4-propan-2-yl-1,3-thiazol-2-amine
CID 22693040
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
N'-(2-chloroquinazolin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 121377379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine?
The IUPAC name of 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine (CID 114202742) is 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine?
The canonical SMILES for 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine is C#CC(Nc1nc(Cl)nc2ccccc12)C(C)C.
What is the InChIKey of 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine?
The InChIKey is QRFVDUKHDQHQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-4-11(9(2)3)16-13-10-7-5-6-8-12(10)17-14(15)18-13/h1,5-9,11H,2-3H3,(H,16,17,18).
What are the key properties of 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine?
2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine has a molecular weight of 259.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylpent-1-yn-3-yl)quinazolin-4-amine is sourced from PubChem (CID 114202742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).