2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

C22H26N6O3 — CID 68749370

IUPAC2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(NCC4CCNCC4)c4occc4n3)cc2NC1=O
InChIInChI=1S/C22H26N6O3/c1-22(2)20(29)26-16-11-14(3-4-17(16)31-22)25-21-27-15-7-10-30-18(15)19(28-21)24-12-13-5-8-23-9-6-13/h3-4,7,10-11,13,23H,5-6,8-9,12H2,1-2H3,(H,26,29)(H2,24,25,27,28)
InChIKeyOBNOEECZXRYYNQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.49
Rot. Bonds5

About 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 68749370) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID68749370
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(NCC4CCNCC4)c4occc4n3)cc2NC1=O
InChIInChI=1S/C22H26N6O3/c1-22(2)20(29)26-16-11-14(3-4-17(16)31-22)25-21-27-15-7-10-30-18(15)19(28-21)24-12-13-5-8-23-9-6-13/h3-4,7,10-11,13,23H,5-6,8-9,12H2,1-2H3,(H,26,29)(H2,24,25,27,28)
InChIKeyOBNOEECZXRYYNQ-UHFFFAOYSA-N
XLogP3.49
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (CID 68749370) is 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(Nc3nc(NCC4CCNCC4)c4occc4n3)cc2NC1=O.
What is the InChIKey of 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is OBNOEECZXRYYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2)20(29)26-16-11-14(3-4-17(16)31-22)25-21-27-15-7-10-30-18(15)19(28-21)24-12-13-5-8-23-9-6-13/h3-4,7,10-11,13,23H,5-6,8-9,12H2,1-2H3,(H,26,29)(H2,24,25,27,28).
What are the key properties of 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 422.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[[4-(piperidin-4-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68749370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).