(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one

C18H29N5O2 — CID 124751741

IUPAC(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one
SMILESCc1ncnc(N2CCN(C(=O)C[C@@H](C)N3CCOCC3)CC2)c1C
InChIInChI=1S/C18H29N5O2/c1-14(21-8-10-25-11-9-21)12-17(24)22-4-6-23(7-5-22)18-15(2)16(3)19-13-20-18/h13-14H,4-12H2,1-3H3/t14-/m1/s1
InChIKeyHJFJSQBEHDCKHC-CQSZACIVSA-N
MW347.46 g/mol
LogP0.85
Rot. Bonds4

About (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one

(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one (PubChem CID 124751741) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one
PubChem CID124751741
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one
SMILESCc1ncnc(N2CCN(C(=O)C[C@@H](C)N3CCOCC3)CC2)c1C
InChIInChI=1S/C18H29N5O2/c1-14(21-8-10-25-11-9-21)12-17(24)22-4-6-23(7-5-22)18-15(2)16(3)19-13-20-18/h13-14H,4-12H2,1-3H3/t14-/m1/s1
InChIKeyHJFJSQBEHDCKHC-CQSZACIVSA-N
XLogP0.85
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one?
The IUPAC name of (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one (CID 124751741) is (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one.
What is the SMILES notation for (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one?
The canonical SMILES for (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one is Cc1ncnc(N2CCN(C(=O)C[C@@H](C)N3CCOCC3)CC2)c1C.
What is the InChIKey of (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one?
The InChIKey is HJFJSQBEHDCKHC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14(21-8-10-25-11-9-21)12-17(24)22-4-6-23(7-5-22)18-15(2)16(3)19-13-20-18/h13-14H,4-12H2,1-3H3/t14-/m1/s1.
What are the key properties of (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one?
(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one has a molecular weight of 347.46 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 124751741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).