2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C22H30N4O4S — CID 58257563

IUPAC2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(C(C)(C)C)s3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C22H30N4O4S/c1-13-20(29)19(21(30)23-12-18(27)28)25-16(24-13)11-14-7-9-26(10-8-14)17-6-5-15(31-17)22(2,3)4/h5-6,14,29H,7-12H2,1-4H3,(H,23,30)(H,27,28)
InChIKeyLULCBTVYSWGJSE-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.12
Rot. Bonds6

About 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257563) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257563
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(C(C)(C)C)s3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C22H30N4O4S/c1-13-20(29)19(21(30)23-12-18(27)28)25-16(24-13)11-14-7-9-26(10-8-14)17-6-5-15(31-17)22(2,3)4/h5-6,14,29H,7-12H2,1-4H3,(H,23,30)(H,27,28)
InChIKeyLULCBTVYSWGJSE-UHFFFAOYSA-N
XLogP3.12
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257563) is 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccc(C(C)(C)C)s3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is LULCBTVYSWGJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-13-20(29)19(21(30)23-12-18(27)28)25-16(24-13)11-14-7-9-26(10-8-14)17-6-5-15(31-17)22(2,3)4/h5-6,14,29H,7-12H2,1-4H3,(H,23,30)(H,27,28).
What are the key properties of 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 446.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).