6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide

C22H21N5O4S — CID 58916761

IUPAC6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)ncn2)s1
InChIInChI=1S/C22H21N5O4S/c1-12-4-7-19(32-12)13(2)26-21(29)16-9-15(24-11-25-16)20(28)23-10-14-5-6-18-17(8-14)27(3)22(30)31-18/h4-9,11,13H,10H2,1-3H3,(H,23,28)(H,26,29)/t13-/m0/s1
InChIKeySMSPWMBKJNVZPI-ZDUSSCGKSA-N
MW451.51 g/mol
LogP2.71
Rot. Bonds6

About 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide

6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58916761) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide
PubChem CID58916761
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)ncn2)s1
InChIInChI=1S/C22H21N5O4S/c1-12-4-7-19(32-12)13(2)26-21(29)16-9-15(24-11-25-16)20(28)23-10-14-5-6-18-17(8-14)27(3)22(30)31-18/h4-9,11,13H,10H2,1-3H3,(H,23,28)(H,26,29)/t13-/m0/s1
InChIKeySMSPWMBKJNVZPI-ZDUSSCGKSA-N
XLogP2.71
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide (CID 58916761) is 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide is Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)ncn2)s1.
What is the InChIKey of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is SMSPWMBKJNVZPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-12-4-7-19(32-12)13(2)26-21(29)16-9-15(24-11-25-16)20(28)23-10-14-5-6-18-17(8-14)27(3)22(30)31-18/h4-9,11,13H,10H2,1-3H3,(H,23,28)(H,26,29)/t13-/m0/s1.
What are the key properties of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide?
6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58916761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).