(3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one

C13H15N3OS — CID 31938126

IUPAC(3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one
SMILESCNc1nc(S[C@H](C)C(C)=O)nc2ccccc12
InChIInChI=1S/C13H15N3OS/c1-8(17)9(2)18-13-15-11-7-5-4-6-10(11)12(14-3)16-13/h4-7,9H,1-3H3,(H,14,15,16)/t9-/m1/s1
InChIKeyWCYNLTHMCVKOEP-SECBINFHSA-N
MW261.35 g/mol
LogP2.74
Rot. Bonds4

About (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one

(3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one (PubChem CID 31938126) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one
PubChem CID31938126
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one
SMILESCNc1nc(S[C@H](C)C(C)=O)nc2ccccc12
InChIInChI=1S/C13H15N3OS/c1-8(17)9(2)18-13-15-11-7-5-4-6-10(11)12(14-3)16-13/h4-7,9H,1-3H3,(H,14,15,16)/t9-/m1/s1
InChIKeyWCYNLTHMCVKOEP-SECBINFHSA-N
XLogP2.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-(ethylamino)quinazolin-2-yl]sulfanylbutan-2-one
CID 95574265
1-[2-[4-(methylamino)quinazolin-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 42895998
methyl 2-[4-(ethylamino)quinazolin-2-yl]sulfanylpropanoate
CID 51237217
methyl 2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanoate
CID 154752589
4-(methylamino)quinazoline-2-carboxylic acid
CID 63867097
(2R)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(cyclopropylcarbamoyl)propanamide
CID 41138316
N-(2,6-difluorophenyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylpropanamide
CID 51237233
2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
CID 122048827
(2R)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 92839691
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 46640249
4-N-methyl-2-N-propan-2-ylquinazoline-2,4-diamine
CID 90676298
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43027757

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one?
The IUPAC name of (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one (CID 31938126) is (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one.
What is the SMILES notation for (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one?
The canonical SMILES for (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one is CNc1nc(S[C@H](C)C(C)=O)nc2ccccc12.
What is the InChIKey of (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one?
The InChIKey is WCYNLTHMCVKOEP-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8(17)9(2)18-13-15-11-7-5-4-6-10(11)12(14-3)16-13/h4-7,9H,1-3H3,(H,14,15,16)/t9-/m1/s1.
What are the key properties of (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one?
(3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one has a molecular weight of 261.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(methylamino)quinazolin-2-yl]sulfanylbutan-2-one is sourced from PubChem (CID 31938126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).