1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea

C26H25N7O2S — CID 76594500

IUPAC1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea
SMILESCn1c(N2CCOC(c3ccc(NC(=S)Nc4cccnc4)cc3)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C26H25N7O2S/c1-32-24(34)15-22(18-8-11-27-12-9-18)31-26(32)33-13-14-35-23(17-33)19-4-6-20(7-5-19)29-25(36)30-21-3-2-10-28-16-21/h2-12,15-16,23H,13-14,17H2,1H3,(H2,29,30,36)
InChIKeyHXZCPYYZCXWFFN-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea

1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea (PubChem CID 76594500) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea
PubChem CID76594500
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea
SMILESCn1c(N2CCOC(c3ccc(NC(=S)Nc4cccnc4)cc3)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C26H25N7O2S/c1-32-24(34)15-22(18-8-11-27-12-9-18)31-26(32)33-13-14-35-23(17-33)19-4-6-20(7-5-19)29-25(36)30-21-3-2-10-28-16-21/h2-12,15-16,23H,13-14,17H2,1H3,(H2,29,30,36)
InChIKeyHXZCPYYZCXWFFN-UHFFFAOYSA-N
XLogP3.62
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea (CID 76594500) is 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea is Cn1c(N2CCOC(c3ccc(NC(=S)Nc4cccnc4)cc3)C2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea?
The InChIKey is HXZCPYYZCXWFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-32-24(34)15-22(18-8-11-27-12-9-18)31-26(32)33-13-14-35-23(17-33)19-4-6-20(7-5-19)29-25(36)30-21-3-2-10-28-16-21/h2-12,15-16,23H,13-14,17H2,1H3,(H2,29,30,36).
What are the key properties of 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea?
1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea has a molecular weight of 499.60 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 76594500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).