5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C24H27N7O3 — CID 175374825

IUPAC5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1c(Nc2ccc3oc(=O)[nH]c3c2)nc(N)nc1-c1ccccc1N1CCN(C)C(CO)C1
InChIInChI=1S/C24H27N7O3/c1-14-21(17-5-3-4-6-19(17)31-10-9-30(2)16(12-31)13-32)28-23(25)29-22(14)26-15-7-8-20-18(11-15)27-24(33)34-20/h3-8,11,16,32H,9-10,12-13H2,1-2H3,(H,27,33)(H3,25,26,28,29)
InChIKeyRZZXLEIODODLHD-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.33
Rot. Bonds5

About 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 175374825) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID175374825
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1c(Nc2ccc3oc(=O)[nH]c3c2)nc(N)nc1-c1ccccc1N1CCN(C)C(CO)C1
InChIInChI=1S/C24H27N7O3/c1-14-21(17-5-3-4-6-19(17)31-10-9-30(2)16(12-31)13-32)28-23(25)29-22(14)26-15-7-8-20-18(11-15)27-24(33)34-20/h3-8,11,16,32H,9-10,12-13H2,1-2H3,(H,27,33)(H3,25,26,28,29)
InChIKeyRZZXLEIODODLHD-UHFFFAOYSA-N
XLogP2.33
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 175374825) is 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1c(Nc2ccc3oc(=O)[nH]c3c2)nc(N)nc1-c1ccccc1N1CCN(C)C(CO)C1.
What is the InChIKey of 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is RZZXLEIODODLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-14-21(17-5-3-4-6-19(17)31-10-9-30(2)16(12-31)13-32)28-23(25)29-22(14)26-15-7-8-20-18(11-15)27-24(33)34-20/h3-8,11,16,32H,9-10,12-13H2,1-2H3,(H,27,33)(H3,25,26,28,29).
What are the key properties of 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 461.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 175374825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).