[3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone

C16H16Cl2N4O3 — CID 54755299

IUPAC[3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2Cl)ncc1Cl
InChIInChI=1S/C16H16Cl2N4O3/c1-24-14-12(18)9-19-16(21-14)20-13-3-2-10(8-11(13)17)15(23)22-4-6-25-7-5-22/h2-3,8-9H,4-7H2,1H3,(H,19,20,21)
InChIKeyYTCLLCSTOOHKSF-UHFFFAOYSA-N
MW383.24 g/mol
LogP3.01
Rot. Bonds4

About [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone

[3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 54755299) has the molecular formula C16H16Cl2N4O3 and a molecular weight of 383.24 g/mol. Its IUPAC name is [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
PubChem CID54755299
Molecular FormulaC16H16Cl2N4O3
Molecular Weight383.24 g/mol
Exact Mass382.06
IUPAC Name[3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2Cl)ncc1Cl
InChIInChI=1S/C16H16Cl2N4O3/c1-24-14-12(18)9-19-16(21-14)20-13-3-2-10(8-11(13)17)15(23)22-4-6-25-7-5-22/h2-3,8-9H,4-7H2,1H3,(H,19,20,21)
InChIKeyYTCLLCSTOOHKSF-UHFFFAOYSA-N
XLogP3.01
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone (CID 54755299) is [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone is COc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2Cl)ncc1Cl.
What is the InChIKey of [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is YTCLLCSTOOHKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3/c1-24-14-12(18)9-19-16(21-14)20-13-3-2-10(8-11(13)17)15(23)22-4-6-25-7-5-22/h2-3,8-9H,4-7H2,1H3,(H,19,20,21).
What are the key properties of [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
[3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 383.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 54755299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).