2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone

C18H22ClN5O3 — CID 58539085

IUPAC2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-20-17-13(19)11-21-18(23-17)22-14-4-3-12(9-15(14)26-2)10-16(25)24-5-7-27-8-6-24/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21,22,23)
InChIKeySZVSTQAGNYPRCS-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone

2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone (PubChem CID 58539085) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone
PubChem CID58539085
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C18H22ClN5O3/c1-20-17-13(19)11-21-18(23-17)22-14-4-3-12(9-15(14)26-2)10-16(25)24-5-7-27-8-6-24/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21,22,23)
InChIKeySZVSTQAGNYPRCS-UHFFFAOYSA-N
XLogP2.33
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone (CID 58539085) is 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone is CNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone?
The InChIKey is SZVSTQAGNYPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-20-17-13(19)11-21-18(23-17)22-14-4-3-12(9-15(14)26-2)10-16(25)24-5-7-27-8-6-24/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone?
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone has a molecular weight of 391.86 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 58539085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).