[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid

C17H17ClN4O3 — CID 118574010

IUPAC[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
SMILESN#CCCCn1c(C(NC(=O)O)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C17H17ClN4O3/c18-11-4-3-5-12-13(11)16(23)22(9-2-1-8-19)15(20-12)14(10-6-7-10)21-17(24)25/h3-5,10,14,21H,1-2,6-7,9H2,(H,24,25)
InChIKeyGFICQRUUPDNGMC-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.07
Rot. Bonds6

About [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid

[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid (PubChem CID 118574010) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid.

Molecular Properties

Compound Name[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
PubChem CID118574010
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
SMILESN#CCCCn1c(C(NC(=O)O)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C17H17ClN4O3/c18-11-4-3-5-12-13(11)16(23)22(9-2-1-8-19)15(20-12)14(10-6-7-10)21-17(24)25/h3-5,10,14,21H,1-2,6-7,9H2,(H,24,25)
InChIKeyGFICQRUUPDNGMC-UHFFFAOYSA-N
XLogP3.07
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
The IUPAC name of [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid (CID 118574010) is [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid.
What is the SMILES notation for [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
The canonical SMILES for [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid is N#CCCCn1c(C(NC(=O)O)C2CC2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
The InChIKey is GFICQRUUPDNGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c18-11-4-3-5-12-13(11)16(23)22(9-2-1-8-19)15(20-12)14(10-6-7-10)21-17(24)25/h3-5,10,14,21H,1-2,6-7,9H2,(H,24,25).
What are the key properties of [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?
[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid has a molecular weight of 360.80 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid is sourced from PubChem (CID 118574010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).