1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea

C20H22ClN5O2 — CID 118571521

IUPAC1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(C)cc1-n1c([C@H](C)N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C20H22ClN5O2/c1-4-23-20(28)25-14-9-8-11(2)10-16(14)26-18(12(3)22)24-15-7-5-6-13(21)17(15)19(26)27/h5-10,12H,4,22H2,1-3H3,(H2,23,25,28)/t12-/m0/s1
InChIKeyMQBWDENXLGCQJF-LBPRGKRZSA-N
MW399.88 g/mol
LogP3.51
Rot. Bonds4

About 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea

1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea (PubChem CID 118571521) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea
PubChem CID118571521
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(C)cc1-n1c([C@H](C)N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C20H22ClN5O2/c1-4-23-20(28)25-14-9-8-11(2)10-16(14)26-18(12(3)22)24-15-7-5-6-13(21)17(15)19(26)27/h5-10,12H,4,22H2,1-3H3,(H2,23,25,28)/t12-/m0/s1
InChIKeyMQBWDENXLGCQJF-LBPRGKRZSA-N
XLogP3.51
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea?
The IUPAC name of 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea (CID 118571521) is 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea.
What is the SMILES notation for 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea?
The canonical SMILES for 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(C)cc1-n1c([C@H](C)N)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea?
The InChIKey is MQBWDENXLGCQJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-4-23-20(28)25-14-9-8-11(2)10-16(14)26-18(12(3)22)24-15-7-5-6-13(21)17(15)19(26)27/h5-10,12H,4,22H2,1-3H3,(H2,23,25,28)/t12-/m0/s1.
What are the key properties of 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea?
1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea has a molecular weight of 399.88 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]-4-methylphenyl]-3-ethylurea is sourced from PubChem (CID 118571521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).