2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide

C21H20N6O4 — CID 148539436

IUPAC2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCOc1cnc(Oc2ccc(-c3nc(C[C@H]4CCNC4=O)cc(C(N)=O)n3)cc2)cn1
InChIInChI=1S/C21H20N6O4/c1-30-17-10-25-18(11-24-17)31-15-4-2-12(3-5-15)20-26-14(9-16(27-20)19(22)28)8-13-6-7-23-21(13)29/h2-5,9-11,13H,6-8H2,1H3,(H2,22,28)(H,23,29)/t13-/m1/s1
InChIKeyMRWJEHDKFGMNPQ-CYBMUJFWSA-N
MW420.43 g/mol
LogP1.51
Rot. Bonds7

About 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide

2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 148539436) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
PubChem CID148539436
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCOc1cnc(Oc2ccc(-c3nc(C[C@H]4CCNC4=O)cc(C(N)=O)n3)cc2)cn1
InChIInChI=1S/C21H20N6O4/c1-30-17-10-25-18(11-24-17)31-15-4-2-12(3-5-15)20-26-14(9-16(27-20)19(22)28)8-13-6-7-23-21(13)29/h2-5,9-11,13H,6-8H2,1H3,(H2,22,28)(H,23,29)/t13-/m1/s1
InChIKeyMRWJEHDKFGMNPQ-CYBMUJFWSA-N
XLogP1.51
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide (CID 148539436) is 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide is COc1cnc(Oc2ccc(-c3nc(C[C@H]4CCNC4=O)cc(C(N)=O)n3)cc2)cn1.
What is the InChIKey of 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is MRWJEHDKFGMNPQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-30-17-10-25-18(11-24-17)31-15-4-2-12(3-5-15)20-26-14(9-16(27-20)19(22)28)8-13-6-7-23-21(13)29/h2-5,9-11,13H,6-8H2,1H3,(H2,22,28)(H,23,29)/t13-/m1/s1.
What are the key properties of 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxypyrazin-2-yl)oxyphenyl]-6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 148539436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).