methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate

C25H34ClN5O6 — CID 58863295

IUPACmethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(OC)c(Cl)c2)nc(N2CCOC(CO)C2)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H34ClN5O6/c1-35-20-8-3-15(11-19(20)26)12-27-22-21(24(34)36-2)23(28-16-4-6-17(33)7-5-16)30-25(29-22)31-9-10-37-18(13-31)14-32/h3,8,11,16-18,32-33H,4-7,9-10,12-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyIWXSNIPUKZWLSE-UHFFFAOYSA-N
MW536.03 g/mol
LogP2.45
Rot. Bonds9

About methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate

methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate (PubChem CID 58863295) has the molecular formula C25H34ClN5O6 and a molecular weight of 536.03 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate
PubChem CID58863295
Molecular FormulaC25H34ClN5O6
Molecular Weight536.03 g/mol
Exact Mass535.22
IUPAC Namemethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(OC)c(Cl)c2)nc(N2CCOC(CO)C2)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H34ClN5O6/c1-35-20-8-3-15(11-19(20)26)12-27-22-21(24(34)36-2)23(28-16-4-6-17(33)7-5-16)30-25(29-22)31-9-10-37-18(13-31)14-32/h3,8,11,16-18,32-33H,4-7,9-10,12-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyIWXSNIPUKZWLSE-UHFFFAOYSA-N
XLogP2.45
TPSA138.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate (CID 58863295) is methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate is COC(=O)c1c(NCc2ccc(OC)c(Cl)c2)nc(N2CCOC(CO)C2)nc1NC1CCC(O)CC1.
What is the InChIKey of methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate?
The InChIKey is IWXSNIPUKZWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O6/c1-35-20-8-3-15(11-19(20)26)12-27-22-21(24(34)36-2)23(28-16-4-6-17(33)7-5-16)30-25(29-22)31-9-10-37-18(13-31)14-32/h3,8,11,16-18,32-33H,4-7,9-10,12-14H2,1-2H3,(H2,27,28,29,30).
What are the key properties of methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate?
methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate has a molecular weight of 536.03 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 58863295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).