2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C21H31N5O2S — CID 138696788

IUPAC2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)[C@H](N)CCCCN)CC3)nc12
InChIInChI=1S/C21H31N5O2S/c1-14-5-4-6-16-19(14)24-18(25-20(16)27)13-29-15-8-11-26(12-9-15)21(28)17(23)7-2-3-10-22/h4-6,15,17H,2-3,7-13,22-23H2,1H3,(H,24,25,27)/t17-/m1/s1
InChIKeyHGDQANUQTDLENN-QGZVFWFLSA-N
MW417.58 g/mol
LogP1.91
Rot. Bonds8

About 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 138696788) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID138696788
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)[C@H](N)CCCCN)CC3)nc12
InChIInChI=1S/C21H31N5O2S/c1-14-5-4-6-16-19(14)24-18(25-20(16)27)13-29-15-8-11-26(12-9-15)21(28)17(23)7-2-3-10-22/h4-6,15,17H,2-3,7-13,22-23H2,1H3,(H,24,25,27)/t17-/m1/s1
InChIKeyHGDQANUQTDLENN-QGZVFWFLSA-N
XLogP1.91
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 138696788) is 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)[C@H](N)CCCCN)CC3)nc12.
What is the InChIKey of 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is HGDQANUQTDLENN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-14-5-4-6-16-19(14)24-18(25-20(16)27)13-29-15-8-11-26(12-9-15)21(28)17(23)7-2-3-10-22/h4-6,15,17H,2-3,7-13,22-23H2,1H3,(H,24,25,27)/t17-/m1/s1.
What are the key properties of 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 417.58 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 138696788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).