4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide

C16H18Cl2N4O2 — CID 118573638

IUPAC4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide
SMILESNC(=O)CCCn1c([C@@H](N)C2CC2)nc2c(Cl)ccc(Cl)c2c1=O
InChIInChI=1S/C16H18Cl2N4O2/c17-9-5-6-10(18)14-12(9)16(24)22(7-1-2-11(19)23)15(21-14)13(20)8-3-4-8/h5-6,8,13H,1-4,7,20H2,(H2,19,23)/t13-/m0/s1
InChIKeyRCRIYVXWCSQHMH-ZDUSSCGKSA-N
MW369.25 g/mol
LogP2.38
Rot. Bonds6

About 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide

4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide (PubChem CID 118573638) has the molecular formula C16H18Cl2N4O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound Name4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide
PubChem CID118573638
Molecular FormulaC16H18Cl2N4O2
Molecular Weight369.25 g/mol
Exact Mass368.08
IUPAC Name4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide
SMILESNC(=O)CCCn1c([C@@H](N)C2CC2)nc2c(Cl)ccc(Cl)c2c1=O
InChIInChI=1S/C16H18Cl2N4O2/c17-9-5-6-10(18)14-12(9)16(24)22(7-1-2-11(19)23)15(21-14)13(20)8-3-4-8/h5-6,8,13H,1-4,7,20H2,(H2,19,23)/t13-/m0/s1
InChIKeyRCRIYVXWCSQHMH-ZDUSSCGKSA-N
XLogP2.38
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide?
The IUPAC name of 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide (CID 118573638) is 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide.
What is the SMILES notation for 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide?
The canonical SMILES for 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide is NC(=O)CCCn1c([C@@H](N)C2CC2)nc2c(Cl)ccc(Cl)c2c1=O.
What is the InChIKey of 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide?
The InChIKey is RCRIYVXWCSQHMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18Cl2N4O2/c17-9-5-6-10(18)14-12(9)16(24)22(7-1-2-11(19)23)15(21-14)13(20)8-3-4-8/h5-6,8,13H,1-4,7,20H2,(H2,19,23)/t13-/m0/s1.
What are the key properties of 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide?
4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 369.25 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(S)-amino(cyclopropyl)methyl]-5,8-dichloro-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 118573638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).