3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

C16H21N5O3 — CID 97130347

IUPAC3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)nc2c1CCCC2
InChIInChI=1S/C16H21N5O3/c1-9-10-4-2-3-5-11(10)19-13(18-9)8-17-14(22)7-6-12-15(23)21-16(24)20-12/h12H,2-8H2,1H3,(H,17,22)(H2,20,21,23,24)/t12-/m0/s1
InChIKeyBSGPIFGBOHWUOZ-LBPRGKRZSA-N
MW331.38 g/mol
LogP0.27
Rot. Bonds5

About 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide (PubChem CID 97130347) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
PubChem CID97130347
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)nc2c1CCCC2
InChIInChI=1S/C16H21N5O3/c1-9-10-4-2-3-5-11(10)19-13(18-9)8-17-14(22)7-6-12-15(23)21-16(24)20-12/h12H,2-8H2,1H3,(H,17,22)(H2,20,21,23,24)/t12-/m0/s1
InChIKeyBSGPIFGBOHWUOZ-LBPRGKRZSA-N
XLogP0.27
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
The IUPAC name of 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide (CID 97130347) is 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide is Cc1nc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)nc2c1CCCC2.
What is the InChIKey of 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
The InChIKey is BSGPIFGBOHWUOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-9-10-4-2-3-5-11(10)19-13(18-9)8-17-14(22)7-6-12-15(23)21-16(24)20-12/h12H,2-8H2,1H3,(H,17,22)(H2,20,21,23,24)/t12-/m0/s1.
What are the key properties of 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide has a molecular weight of 331.38 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 97130347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).