tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

C21H29N5O5S — CID 51029964

IUPACtert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1
InChIInChI=1S/C21H29N5O5S/c1-15-13-25(20(27)31-21(2,3)4)8-9-26(15)19-23-10-17(11-24-19)30-14-16-6-7-18(12-22-16)32(5,28)29/h6-7,10-12,15H,8-9,13-14H2,1-5H3/t15-/m1/s1
InChIKeyRDCJWTSRPRQNRI-OAHLLOKOSA-N
MW463.56 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 51029964) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID51029964
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Nametert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1
InChIInChI=1S/C21H29N5O5S/c1-15-13-25(20(27)31-21(2,3)4)8-9-26(15)19-23-10-17(11-24-19)30-14-16-6-7-18(12-22-16)32(5,28)29/h6-7,10-12,15H,8-9,13-14H2,1-5H3/t15-/m1/s1
InChIKeyRDCJWTSRPRQNRI-OAHLLOKOSA-N
XLogP2.30
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 51029964) is tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is RDCJWTSRPRQNRI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-15-13-25(20(27)31-21(2,3)4)8-9-26(15)19-23-10-17(11-24-19)30-14-16-6-7-18(12-22-16)32(5,28)29/h6-7,10-12,15H,8-9,13-14H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51029964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).